Fix conventions in mode_selective.F (#5614)

Co-authored-by: Ole Schütt <ole@schuett.name>

.dockerignore

@@ -10,3 +10,6 @@ docs/CP2K_INPUT
 .git*
 *~
 \#*\#
+/install
+/spack
+/spack_cache

.gitattributes

@@ -1,5 +1,4 @@
+CODEOWNERS export-ignore
 .gitattributes export-ignore
+.git-blame-ignore-revs export-ignore
 .gitignore export-ignore
-.gitmodules export-ignore
-.pre-commit-config.yaml export-ignore
-.github/** export-ignore

.gitignore

@@ -1,18 +1,16 @@
 # base directory structure
+/bin/
+/build*/
+/doxygen/
 /exe/
+/install*/
 /lib/
 /obj/
-/bin/
-/doxygen/
 /regtesting/
-/install/
 
 # ignore former git submodules
 /tools/prettify/fprettify
 
-# ignore local arch files not meant to be shared
-/arch/local*
-
 # ensure people are not accidentally committing an old .svnignore when copying their stuff
 .svnignore
 
@@ -100,6 +98,7 @@ build*/
 # Spack
 build-*
 .spack_patched
+/spack*/
 
 ### CMake Patch ###
 # External projects

CODEOWNERS

@@ -0,0 +1,73 @@
+# Top-level files
+/*                           @cp2k/cp2k-admins
+
+# Data
+/data/                       @mkrack @juerghutter
+
+# CMake
+/cmake/                      @mkrack @mtaillefumier @RMeli
+/CMakeLists.txt              @mkrack @mtaillefumier @RMeli
+
+# Spack
+/tools/spack/                @mkrack @mtaillefumier @RMeli
+/make_cp2k.sh                @mkrack @mtaillefumier @RMeli
+
+# Toolchain
+/tools/toolchain/            @mkrack @oschuett
+
+# Testing + Conventions
+/tools/conventions/          @mkrack @oschuett
+/tools/precommit/            @mkrack @oschuett
+/tools/dashboard/            @mkrack @oschuett
+/tools/docker/               @mkrack @oschuett
+
+# Load bearing APIs and files
+/src/fm/                     @fstein93 @oschuett
+/src/pw/                     @fstein93 @oschuett
+/src/pw_env/                 @fstein93 @oschuett
+/src/mpiwrap/                @fstein93 @oschuett
+/src/dbm/                    @fstein93 @oschuett
+/src/dbt/                    @fstein93 @oschuett
+/src/dbx/                    @fstein93 @oschuett
+/src/base/                   @fstein93 @oschuett
+/src/start/                  @fstein93 @oschuett
+/src/f77_interface.F         @fstein93 @oschuett
+/tests/do_regtest.py         @fstein93 @oschuett
+/tests/matcher_classes.py    @fstein93 @oschuett
+
+# Offload + Grid
+/src/offload/                @mtaillefumier @oschuett
+/src/grid/                   @mtaillefumier @oschuett
+
+# SIRIUS
+/src/sirius_interface.F      @mtaillefumier @RMeli
+/src/*pwdft*                 @mtaillefumier @RMeli
+
+# DLA-Future
+/src/fm/*dlaf*               @RMeli @mtaillefumier
+
+# PAO
+/src/pao_*                   @oschuett
+/tools/pao-ml/               @oschuett
+
+# Path integrals and NNP
+/src/motion/pint_*           @hforbert
+/src/motion/helium_*         @hforbert
+/src/nnp_*                   @hforbert
+
+# Dispersion + tblite
+/src/qs_dispersion_*         @jpoto
+/src/tblite_*                @jpoto
+
+# NEGF
+/src/negf_*                  @dryndyk
+
+# Post Hartree-Fock
+/src/mp2_*                   @JWilhelm @fstein93
+/src/rpa_*                   @JWilhelm @fstein93
+/src/gw_*                    @JWilhelm @fstein93
+
+# Post SCF
+/src/qs_scf_post_*           @marci73 @juerghutter
+
+#EOF

CONTRIBUTING.md

@@ -0,0 +1 @@
+./docs/development/onboarding.md

INSTALL.md

@@ -10,12 +10,33 @@ For more details on downloading CP2K, see <https://www.cp2k.org/download>.
 
 ## 2. Install prerequisites
 
-The easiest way to build CP2K with all its dependencies is as a
-[Docker container](./tools/docker/README.md).
+### Method 1: make_cp2k.sh
 
-CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for
-a range of devices). If you wish to build with GPU support, please ensure to review sections 2i
-(CUDA), 2w (ROCm/HIP), and 2x (OpenCL) in this document for detailed instructions.
+The easiest way to build CP2K with its dependencies is via the `make_cp2k.sh` script, which builds
+CP2K using Spack and CMake locally within the CP2K_ROOT folder.
+
+The script can either be sourced with:
+
+```shell
+source ./make_cp2k.sh
+```
+
+or run in a subshell with:
+
+```shell
+./make_cp2k.sh
+```
+
+You can run the following command to get information about how to use this script:
+
+```shell
+./make_cp2k.sh --help
+```
+
+Note: it is recommended to install podman to take advantage of a spack cache. This will accelerate
+the build of the CP2K dependencies with Spack significantly.
+
+### Method 2: Toolchain
 
 Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run
 directly.
@@ -31,18 +52,35 @@ cd tools/toolchain/
 ./install_cp2k_toolchain.sh --help
 ```
 
+CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for
+a range of devices). If you wish to build with GPU support, please see the
+[manual](https://manual.cp2k.org/trunk/technologies/accelerators/index.html).
+
 - Launch toolchain script (example option choice for NVIDIA/CUDA):
 
 ```shell
 ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system --with-reflapack=no  --enable-cuda
+     --with-fftw=system  --enable-cuda
 ```
 
 - For AMD/ROCm/HIP support, use:
 
 ```shell
 ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system --with-reflapack=no  --enable-hip
+     --with-fftw=system  --enable-hip
+```
+
+- Build and install CP2K with prepared toolchain environment:
+
+```shell
+./build_cp2k.sh
+```
+
+It is also available to make installed program and dependencies outside the source tree:
+
+```shell
+./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain
+./build_cp2k.sh --prefix /opt/cp2k
 ```
 
 ## 3. Compile

README.md

@@ -37,11 +37,14 @@ help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-
 
 ## Install CP2K
 
-The easiest way to build CP2K with all of its dependencies is as a
-[Docker container](./tools/docker/README.md).
+CP2K manual provides installation instructions for below available methods:
+
+- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
+- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html)
+- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html)
 
 For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or
-OpenCL devices, see the [installation instructions](./INSTALL.md).
+OpenCL devices, also see the [installation instructions](./INSTALL.md).
 
 ## Links
 

benchmarks/CI/H2O-128_md_elpa.inp

@@ -0,0 +1,457 @@
+&GLOBAL
+  PREFERRED_DIAG_LIBRARY ELPA
+  PRINT_LEVEL low
+  PROJECT H2O-128_md
+  RUN_TYPE MD
+&END GLOBAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 4
+    TEMPERATURE 300.0
+    TIMESTEP 0.5
+  &END MD
+&END MOTION
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 480
+      REL_CUTOFF 60
+    &END MGRID
+    &PRINT
+      &HIRSHFELD off
+      &END HIRSHFELD
+      &MULLIKEN off
+      &END MULLIKEN
+    &END PRINT
+    &QS
+      EPS_DEFAULT 1.0E-14
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-7
+      MAX_SCF 20
+      SCF_GUESS atomic
+      &OT on
+        MINIMIZER CG
+        PRECONDITIONER FULL_SINGLE_INVERSE
+      &END OT
+      &OUTER_SCF on
+        EPS_SCF 1.0E-7
+        MAX_SCF 3
+      &END OUTER_SCF
+      &PRINT
+        &RESTART off
+        &END RESTART
+      &END PRINT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 15.6404 15.6404 15.6404
+    &END CELL
+    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
+    &COORD
+      O       4.963362       8.433745       6.522726
+      O       8.071195      10.247451      13.276063
+      O      13.850862      12.652854      15.313528
+      O      10.628770      14.045936      13.059901
+      O       6.325463      12.328145       3.498946
+      O       3.583600      12.446390       8.539707
+      O      14.871126      15.358423       8.766155
+      O      13.901523      10.863702       1.750201
+      O      14.067166       0.862917       3.662820
+      O      10.133858      15.114355       5.659292
+      O      12.335899      11.027651      13.245276
+      O      11.020881       3.916524       5.030404
+      O       9.394684       6.531654       5.826834
+      O      11.080390       7.885268       7.198950
+      O       8.896688       8.249600       3.615318
+      O       7.353156       1.137779       5.346406
+      O      14.726780       7.918215      10.773641
+      O       1.861458      11.989979       2.208095
+      O       5.043121       6.543380       9.229162
+      O       8.759694      11.116925       3.548469
+      O       6.997656       8.373444       9.806165
+      O       6.063005      12.809828       7.806901
+      O      10.366591       5.779853       2.712706
+      O       1.542969       4.767262      12.213947
+      O      10.685570      14.507915       8.519941
+      O      12.849421      13.198702       9.038657
+      O       0.963120      14.402597      12.834647
+      O       7.797670       4.829150      12.447033
+      O       3.835427       3.788119      12.965881
+      O       3.376860       4.479186       1.446663
+      O       2.947460       1.489874       9.046559
+      O       3.108796      14.723769       5.201095
+      O      15.204514       8.599951       0.959433
+      O      15.219684       4.238425      15.684030
+      O       4.100649       1.057601       2.040112
+      O      11.001052       2.229682      10.064311
+      O       0.478278       0.949105       2.102755
+      O      13.497545       5.548164      10.181923
+      O       7.506276       1.277199       9.722916
+      O       7.428299       4.380540       1.411980
+      O       7.928952      14.363028       9.316256
+      O       0.355839      11.996260      13.602596
+      O      10.664734       7.760921      14.011072
+      O       2.130951       6.397562       4.547882
+      O       6.997688       7.117398      14.170903
+      O       9.843852       1.807540       1.906473
+      O       4.765738       9.146359       2.409067
+      O       4.102297       1.274905       6.068037
+      O      15.014340      11.743955       4.053518
+      O      12.695114      13.021970       5.787211
+      O      13.858302       3.507332       4.146316
+      O       7.022070      10.109293       7.424303
+      O       5.539291       5.159365       2.927469
+      O       9.768643      11.517745      11.838411
+      O      10.503632       1.060928      12.343495
+      O       5.637836      14.137294       5.298814
+      O      13.230577      15.494257      12.417538
+      O      10.087712      12.367132       5.676113
+      O       3.823444      11.248314       3.611973
+      O       2.764628       9.932668      12.219621
+      O       6.337327       1.214539      14.384465
+      O       9.932541      13.322345       2.141626
+      O       8.026468       1.856250      12.446566
+      O      12.678267       4.212245       7.543967
+      O      13.171058       4.494997       1.771265
+      O       1.270597      13.402991       7.043142
+      O       2.561666      15.503539      15.004783
+      O       9.418846       5.882450       0.091388
+      O      13.279532       8.467153      13.191095
+      O      14.784685      10.103797       9.128104
+      O       5.420783       3.626432      15.485019
+      O       5.484596       2.586023       3.716333
+      O      13.407464       7.649770       5.701169
+      O      14.491627       2.828827      13.502603
+      O       6.975558       5.474364       6.932584
+      O       3.311237       6.301528       6.829047
+      O       0.998842       3.600800       9.862514
+      O       9.866483      10.306933       7.180898
+      O       2.074137      10.679976      15.509320
+      O      11.018416       9.906723       0.630304
+      O       1.183950       1.843702       7.098684
+      O      14.873704       5.527544       6.848733
+      O       2.173299       7.943131       2.110457
+      O       4.449383      11.930616      11.079086
+      O       1.710425      14.756574      10.096897
+      O       6.694784       0.922595       1.239003
+      O       4.564438      11.918442      15.363533
+      O       5.477639       4.707670      11.065326
+      O      11.342444       0.223097       3.577043
+      O       7.426077      12.972512      11.521810
+      O      11.491853       1.563182       7.107076
+      O       4.794353       4.113581       6.561312
+      O      11.305735       3.619278       0.282229
+      O       1.481140       5.957409       8.624482
+      O       0.119546      10.931817       6.783795
+      O       2.484663       6.791214      15.186771
+      O      13.950657      12.916459      11.346835
+      O       6.051702      14.320089      13.213208
+      O       2.417817      14.602343       2.749723
+      O       3.040699      10.496700       6.149311
+      O       8.648120       3.218837       3.744312
+      O       5.305757       2.668899       9.163911
+      O       6.031135       7.542813       4.011356
+      O      15.264572       0.530244      15.103544
+      O       1.202379      11.443873      10.338401
+      O      14.305770       2.092612      10.350492
+      O       7.239758      12.387106      14.813865
+      O       7.341353       9.684340       0.723854
+      O       5.857541       9.676357      11.912006
+      O      15.332365       7.094962      14.318822
+      O      10.447327       8.207812       9.585339
+      O       9.866363       4.445989      10.955351
+      O      13.658983       0.219428       6.214705
+      O       7.322356      13.965677       1.578063
+      O       0.644540       4.039583       5.338294
+      O      11.742745      10.899134       8.906616
+      O       0.863237       3.520934       2.306355
+      O      12.841333      10.018102       4.330247
+      O       8.609050       2.288503       7.430427
+      O      11.067694      12.559978      15.366360
+      O      11.923672       3.212040      13.107757
+      O      11.306237       6.632227      11.461951
+      O      12.437417       7.860470       2.936097
+      O       1.645609       7.437039      11.743266
+      O      10.045665       4.639989       7.951130
+      O       3.297915      13.397525      13.230354
+      O       2.464454       1.557718      12.716823
+      O       4.302185       8.124888      13.787389
+      H       4.581468       7.718593       7.031593
+      H       5.435252       7.997984       5.813033
+      H       8.381737       9.538324      13.839031
+      H       7.875012      10.964336      13.879239
+      H      14.014609      12.142905      16.106856
+      H      14.391871      12.234836      14.643601
+      H      10.739569      13.533892      13.861004
+      H      10.132364      13.472919      12.475551
+      H       5.425531      12.003488       3.468104
+      H       6.310811      13.012792       4.167733
+      H       2.831114      13.037692       8.558619
+      H       3.397989      11.844750       7.818728
+      H      14.215688      14.710076       8.508709
+      H      14.915685      15.962115       8.024669
+      H      14.442896      10.979475       2.531061
+      H      13.131333      10.387571       2.060586
+      H      13.235552       0.480036       3.383444
+      H      14.167503       0.581424       4.572175
+      H       9.268459      15.423495       5.391430
+      H      10.724909      15.435978       4.978521
+      H      12.682383      11.900242      13.058822
+      H      11.530377      10.974348      12.730956
+      H      10.862047       3.493530       5.874252
+      H      11.866334       3.570906       4.744068
+      H      10.010906       6.860110       6.481524
+      H       9.772826       5.701645       5.536446
+      H      10.713257       8.747058       7.002065
+      H      10.930529       7.769221       8.137196
+      H       9.008071       7.846692       4.476416
+      H       9.404635       7.694874       3.023287
+      H       7.885169       1.417698       6.091281
+      H       6.462912       1.407047       5.572662
+      H      14.465524       8.122806      11.671483
+      H      14.387942       7.036249      10.620165
+      H       1.079976      11.549099       2.541476
+      H       1.854266      11.812527       1.267515
+      H       5.627954       7.254025       9.492195
+      H       5.358566       6.280575       8.364489
+      H       8.728012      10.160756       3.517346
+      H       7.843327      11.389131       3.499416
+      H       7.064983       9.034969       9.117627
+      H       6.681536       8.854422      10.570991
+      H       6.096247      13.255760       6.960573
+      H       5.135401      12.812072       8.043075
+      H      10.251809       4.879805       3.017615
+      H      11.247569       6.019998       2.999828
+      H       2.425379       4.423632      12.353605
+      H       1.622138       5.706596      12.380127
+      H      10.435334      14.464737       7.597038
+      H       9.863861      14.392213       8.997057
+      H      12.151749      13.846631       8.940295
+      H      12.401656      12.354243       8.987406
+      H       1.041376      14.716046      11.933616
+      H       0.431193      15.065997      13.274178
+      H       7.657165       5.609226      12.983662
+      H       7.113550       4.871097      11.778862
+      H       4.492907       4.226503      12.425723
+      H       4.197120       3.813194      13.851760
+      H       3.028991       5.174958       0.888880
+      H       2.608925       4.123752       1.894070
+      H       2.354380       1.561214       8.298628
+      H       2.601814       2.111564       9.687076
+      H       2.496453      14.284442       5.791230
+      H       2.669671      14.716265       4.350599
+      H      14.931000       9.483201       0.711861
+      H      14.543448       8.311558       1.588759
+      H      14.806603       3.662787      15.040418
+      H      15.806913       4.791820      15.169104
+      H       3.487941       1.365078       1.372072
+      H       3.735668       0.223182       2.334673
+      H      10.930358       1.492019      10.670189
+      H      11.783438       2.701109      10.350422
+      H       0.373431       0.943162       1.151333
+      H      -0.331325       0.562024       2.435836
+      H      13.328483       5.602953       9.241365
+      H      13.904987       4.690509      10.302961
+      H       7.979807       1.447145      10.537237
+      H       7.699278       0.361971       9.519594
+      H       7.879980       3.677583       1.878957
+      H       6.921010       4.830270       2.087726
+      H       7.276262      13.850239       8.839522
+      H       7.900170      14.017994      10.208643
+      H       0.566590      12.917379      13.449771
+      H       0.097504      11.663383      12.743127
+      H      10.275806       6.980124      14.405182
+      H      10.496386       7.665796      13.073607
+      H       2.563595       6.556361       3.708934
+      H       1.500251       7.112689       4.631806
+      H       7.206023       7.863029      13.607998
+      H       6.088301       7.261122      14.432801
+      H       9.059286       1.416705       1.521847
+      H       9.511490       2.498088       2.479979
+      H       5.181015       8.567468       3.048333
+      H       3.954045       8.698238       2.171213
+      H       3.323672       1.528105       6.563885
+      H       3.866094       0.442374       5.658975
+      H      14.146610      12.079728       4.278314
+      H      15.272574      11.219653       4.811577
+      H      12.716562      12.455880       6.558777
+      H      11.770411      13.059590       5.542791
+      H      14.153945       2.652228       3.833869
+      H      13.419264       3.899892       3.391747
+      H       6.656515      10.977596       7.255036
+      H       6.361994       9.501768       7.090470
+      H       4.712486       5.080316       2.451678
+      H       5.521694       4.441294       3.560158
+      H       9.189146      10.923676      12.315377
+      H       9.179345      12.154039      11.433330
+      H      10.671879       0.186135      12.693725
+      H       9.549978       1.142946      12.350583
+      H       4.689829      14.268322       5.317390
+      H       5.985844      14.953053       4.938731
+      H      12.546401      14.844149      12.257863
+      H      12.876821      16.308055      12.058620
+      H       9.756019      13.254250       5.814793
+      H       9.607961      12.048315       4.911635
+      H       3.064895      11.422889       3.054873
+      H       4.291140      10.542078       3.166190
+      H       2.001271      10.248909      12.702851
+      H       2.907174      10.590416      11.538974
+      H       5.648267       1.877288      14.431286
+      H       6.585421       1.061461      15.296193
+      H       9.740490      12.519628       2.626387
+      H      10.584255      13.059982       1.491498
+      H       7.455032       1.571433      13.159709
+      H       7.941730       2.809647      12.437319
+      H      13.106722       3.411333       7.241976
+      H      13.240150       4.919265       7.226727
+      H      12.368225       4.300614       1.287626
+      H      13.862495       4.466405       1.109956
+      H       0.601526      14.024395       7.330255
+      H       0.816229      12.561332       7.005843
+      H       2.606189      15.728879      14.075552
+      H       1.751050      15.909700      15.311648
+      H       8.495514       5.631109       0.068638
+      H       9.589849       6.084955       1.011160
+      H      13.316729       9.402787      13.389684
+      H      12.379524       8.213880      13.396205
+      H      13.918259      10.505485       9.192801
+      H      14.676156       9.235384       9.515806
+      H       6.242915       3.976825      15.827883
+      H       4.811725       3.679161      16.221565
+      H       5.094286       2.686336       4.584564
+      H       4.898319       1.984198       3.257728
+      H      13.959261       6.906132       5.943560
+      H      12.760208       7.707487       6.403991
+      H      14.969381       3.387665      12.889672
+      H      13.602198       2.792224      13.150740
+      H       7.679644       4.993292       7.367401
+      H       7.415258       5.972883       6.243836
+      H       3.810284       5.488758       6.747876
+      H       2.838344       6.376576       6.000209
+      H       1.201385       4.317435       9.261147
+      H       1.095921       3.984260      10.734160
+      H       8.983144       9.978931       7.349300
+      H       9.731317      11.166458       6.781926
+      H       2.882211      11.167225      15.348581
+      H       1.472398      10.982022      14.828945
+      H      10.205799       9.598641       1.031516
+      H      11.290942       9.189004       0.058604
+      H       0.558492       1.215423       6.737713
+      H       1.132569       2.597863       6.511459
+      H      15.392637       5.068030       6.188591
+      H      15.494223       5.717274       7.552430
+      H       1.359386       8.375518       1.851964
+      H       2.491619       7.530928       1.307342
+      H       3.930723      12.466553      11.679082
+      H       4.127627      12.165120      10.208619
+      H       1.031873      14.870889       9.431517
+      H       2.312758      15.486507       9.953288
+      H       6.898133       0.021480       1.489743
+      H       5.806915       1.068076       1.565740
+      H       4.879440      12.531428      16.027803
+      H       5.343283      11.696347      14.853331
+      H       5.304646       5.468144      10.510363
+      H       5.487486       3.966167      10.460093
+      H      10.682669       0.812386       3.211437
+      H      11.375385      -0.510655       2.963240
+      H       6.968873      13.462683      12.205132
+      H       6.748898      12.423743      11.126193
+      H      11.398639       1.428458       8.050152
+      H      10.636236       1.331547       6.745834
+      H       5.559402       4.680155       6.660940
+      H       4.741233       3.634449       7.388260
+      H      10.965383       2.838195       0.718466
+      H      10.526206       4.126248       0.055186
+      H       2.151544       6.183022       7.979588
+      H       1.693196       6.493418       9.388654
+      H      -0.065205      10.491692       7.613487
+      H       0.934641      10.534254       6.477533
+      H       1.612127       6.933760      14.819901
+      H       3.084290       7.085600      14.501194
+      H      14.370852      13.670525      11.760422
+      H      13.655238      13.242663      10.496806
+      H       5.117003      14.119782      13.262678
+      H       6.094269      15.275850      13.243879
+      H       1.684983      15.055245       2.332511
+      H       2.318871      13.688619       2.482233
+      H       3.301587      10.821578       5.287555
+      H       3.569324       9.709332       6.279080
+      H       9.402765       3.485324       4.269409
+      H       8.068278       2.776805       4.364491
+      H       5.849660       1.904585       9.354240
+      H       4.458877       2.303173       8.908431
+      H       5.856290       6.650150       3.713341
+      H       6.956707       7.685055       3.813075
+      H      14.578215      -0.136917      15.110099
+      H      15.036706       1.101780      14.370293
+      H       0.862260      12.331047      10.222329
+      H       0.576388      10.884751       9.878239
+      H      15.013369       2.687846      10.597944
+      H      14.749248       1.349716       9.941024
+      H       7.635604      12.750784      15.605874
+      H       7.063281      13.149121      14.262122
+      H       6.630981      10.323694       0.777061
+      H       6.910682       8.837082       0.837471
+      H       6.518696      10.163169      12.404063
+      H       5.158628      10.311483      11.755901
+      H      14.513415       7.228639      13.841660
+      H      15.188680       7.517995      15.165361
+      H      10.884896       7.694003      10.264136
+      H       9.537008       8.263555       9.875929
+      H      10.169920       3.541428      11.031858
+      H       9.058984       4.472429      11.468839
+      H      12.939998       0.748518       6.560183
+      H      13.359162      -0.684568       6.310259
+      H       6.806079      13.363518       2.113876
+      H       8.230720      13.707514       1.734455
+      H       1.376337       4.428271       4.859101
+      H       0.026246       3.773603       4.657706
+      H      11.202848      10.713245       9.674853
+      H      11.207901      10.618858       8.163906
+      H       0.837038       2.574495       2.447059
+      H       0.139223       3.694244       1.704691
+      H      13.344499       9.479144       4.940640
+      H      12.047898      10.250105       4.812811
+      H       8.179005       2.196707       8.280643
+      H       8.921781       3.193061       7.416086
+      H      11.996578      12.747212      15.501818
+      H      11.029996      11.611989      15.239368
+      H      11.753251       3.258077      14.048538
+      H      11.376661       2.489403      12.799853
+      H      10.727878       5.872638      11.392980
+      H      12.187517       6.272930      11.359562
+      H      12.694899       7.220715       3.599910
+      H      12.399226       8.692890       3.407107
+      H       1.995254       8.322850      11.839802
+      H       0.706423       7.563149      11.608147
+      H      10.003095       4.632780       8.907355
+      H      10.980630       4.590207       7.752146
+      H       3.257893      13.092363      14.136724
+      H       2.487394      13.891684      13.107495
+      H       2.594800       2.360087      13.222239
+      H       3.067392       1.638961      11.977840
+      H       4.204283       7.807066      12.889816
+      H       4.120864       9.063058      13.730900
+    &END COORD
+    &KIND H
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL

benchmarks/CI/H2O-32_md_elpa.inp

@@ -0,0 +1,169 @@
+&GLOBAL
+  PREFERRED_DIAG_LIBRARY ELPA
+  PRINT_LEVEL low
+  PROJECT H2O-32_md
+  RUN_TYPE MD
+&END GLOBAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 4
+    TEMPERATURE 300.0
+    TIMESTEP 0.5
+  &END MD
+&END MOTION
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 480
+      REL_CUTOFF 60
+    &END MGRID
+    &PRINT
+      &HIRSHFELD off
+      &END HIRSHFELD
+      &MULLIKEN off
+      &END MULLIKEN
+    &END PRINT
+    &QS
+      EPS_DEFAULT 1.0E-14
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-7
+      MAX_SCF 20
+      SCF_GUESS atomic
+      &OT on
+        MINIMIZER CG
+        PRECONDITIONER FULL_SINGLE_INVERSE
+      &END OT
+      &OUTER_SCF on
+        EPS_SCF 1.0E-7
+        MAX_SCF 3
+      &END OUTER_SCF
+      &PRINT
+        &RESTART off
+        &END RESTART
+      &END PRINT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 9.8528 9.8528 9.8528
+    &END CELL
+    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
+    &COORD
+      O       2.280398       9.146539       5.088696
+      O       1.251703       2.406261       7.769908
+      O       1.596302       6.920128       0.656695
+      O       2.957518       3.771868       1.877387
+      O       0.228972       5.884026       6.532308
+      O       9.023431       6.119654       0.092451
+      O       7.256289       8.493641       5.772041
+      O       5.090422       9.467016       0.743177
+      O       6.330888       7.363471       3.747750
+      O       7.763819       8.349367       9.279457
+      O       8.280798       3.837153       5.799282
+      O       8.878250       2.025797       1.664102
+      O       9.160372       0.285100       6.871004
+      O       4.962043       4.134437       0.173376
+      O       2.802896       8.690383       2.435952
+      O       9.123223       3.549232       8.876721
+      O       1.453702       1.402538       2.358278
+      O       6.536550       1.146790       7.609732
+      O       2.766709       0.881503       9.544263
+      O       0.856426       2.075964       5.010625
+      O       6.386036       1.918950       0.242690
+      O       2.733023       4.452756       5.850203
+      O       4.600039       9.254314       6.575944
+      O       3.665373       6.210561       3.158420
+      O       3.371648       6.925594       7.476036
+      O       5.287920       3.270653       6.155080
+      O       5.225237       6.959594       9.582991
+      O       0.846293       5.595877       3.820630
+      O       9.785620       8.164617       3.657879
+      O       8.509982       4.430362       2.679946
+      O       1.337625       8.580920       8.272484
+      O       8.054437       9.221335       1.991376
+      H       1.762019       9.820429       5.528454
+      H       3.095987       9.107088       5.588186
+      H       0.554129       2.982634       8.082024
+      H       1.771257       2.954779       7.182181
+      H       2.112148       6.126321       0.798136
+      H       1.776389       7.463264       1.424030
+      H       3.754249       3.824017       1.349436
+      H       3.010580       4.524142       2.466878
+      H       0.939475       5.243834       6.571945
+      H       0.515723       6.520548       5.877445
+      H       9.852960       6.490366       0.393593
+      H       8.556008       6.860063      -0.294256
+      H       7.886607       7.941321       6.234506
+      H       7.793855       9.141028       5.315813
+      H       4.467366       9.971162       0.219851
+      H       5.758685      10.102795       0.998994
+      H       6.652693       7.917443       3.036562
+      H       6.711966       7.743594       4.539279
+      H       7.751955       8.745180      10.150905
+      H       7.829208       9.092212       8.679343
+      H       8.312540       3.218330       6.528858
+      H       8.508855       4.680699       6.189990
+      H       9.742249       1.704975       1.922581
+      H       8.799060       2.876412       2.095861
+      H       9.505360       1.161677       6.701213
+      H       9.920117      -0.219794       7.161006
+      H       4.749903       4.186003      -0.758595
+      H       5.248010       5.018415       0.403676
+      H       3.576065       9.078451       2.026264
+      H       2.720238       9.146974       3.273164
+      H       9.085561       4.493058       9.031660
+      H       9.215391       3.166305       9.749133
+      H       1.999705       2.060411       1.927796
+      H       1.824184       0.564565       2.081195
+      H       7.430334       0.849764       7.438978
+      H       6.576029       1.537017       8.482885
+      H       2.415851       1.576460       8.987338
+      H       2.276957       0.099537       9.289499
+      H       1.160987       1.818023       4.140602
+      H       0.350256       2.874437       4.860741
+      H       5.768804       2.638450       0.375264
+      H       7.221823       2.257514       0.563730
+      H       3.260797       5.243390       5.962382
+      H       3.347848       3.732214       5.988196
+      H       5.328688       9.073059       5.982269
+      H       5.007063       9.672150       7.334875
+      H       4.566850       6.413356       3.408312
+      H       3.273115       7.061666       2.963521
+      H       3.878372       7.435003       6.843607
+      H       3.884673       6.966316       8.283117
+      H       5.918240       3.116802       5.451335
+      H       5.355924       2.495093       6.711958
+      H       5.071858       7.687254      10.185667
+      H       6.106394       7.112302       9.241707
+      H       1.637363       5.184910       4.169264
+      H       0.427645       4.908936       3.301903
+      H       9.971698       7.227076       3.709104
+      H      10.647901       8.579244       3.629806
+      H       8.046808       5.126383       2.213838
+      H       7.995317       4.290074       3.474723
+      H       1.872601       7.864672       7.930401
+      H       0.837635       8.186808       8.987268
+      H       8.314696      10.115534       2.212519
+      H       8.687134       8.667252       2.448452
+    &END COORD
+    &KIND H
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL

benchmarks/CI/H2O-64_md.inp

@@ -0,0 +1,265 @@
+&GLOBAL
+  PREFERRED_DIAG_LIBRARY ScaLAPACK
+  PRINT_LEVEL low
+  PROJECT H2O-64_md
+  RUN_TYPE MD
+&END GLOBAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 4
+    TEMPERATURE 300.0
+    TIMESTEP 0.5
+  &END MD
+&END MOTION
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 480
+      REL_CUTOFF 60
+    &END MGRID
+    &PRINT
+      &HIRSHFELD off
+      &END HIRSHFELD
+      &MULLIKEN off
+      &END MULLIKEN
+    &END PRINT
+    &QS
+      EPS_DEFAULT 1.0E-14
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-7
+      MAX_SCF 20
+      SCF_GUESS atomic
+      &OT on
+        MINIMIZER CG
+        PRECONDITIONER FULL_SINGLE_INVERSE
+      &END OT
+      &OUTER_SCF on
+        EPS_SCF 1.0E-7
+        MAX_SCF 3
+      &END OUTER_SCF
+      &PRINT
+        &RESTART off
+        &END RESTART
+      &END PRINT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 12.4138 12.4138 12.4138
+    &END CELL
+    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
+    &COORD
+      O      12.235322       1.376642      10.869880
+      O       6.445390       3.706940       8.650794
+      O       0.085977       2.181322       8.276663
+      O      12.052554       2.671366       2.147199
+      O      12.250036       4.190930      12.092014
+      O       7.187422       0.959062       4.733469
+      O       8.346457       7.210040       4.667644
+      O      12.361546      11.527875       8.106887
+      O       3.299984       4.440816       9.193275
+      O       2.855829       3.759909       6.552815
+      O       1.392494       6.362753       0.586172
+      O       1.858645       8.694013       2.068738
+      O       3.770231      12.094519       8.652183
+      O       6.432508       3.669828       2.772418
+      O       1.998724       1.820217       4.876440
+      O       8.248581       2.404730       6.931303
+      O       5.753814       3.360029      12.461534
+      O      11.322212       5.649239       2.236798
+      O       4.277318       2.113956      10.590808
+      O       5.405015       3.349247       5.484702
+      O       6.493278      11.869958       0.684912
+      O       3.275250       2.346576       2.425241
+      O       7.981003       6.352512       7.507970
+      O       5.985990       6.512854      12.194648
+      O      10.636714      11.856872      12.209540
+      O       9.312283       3.670384       3.508594
+      O       1.106885       5.830301       6.638695
+      O       8.008007       3.326363      10.869818
+      O      12.403000       9.687405      11.761901
+      O       4.219782       7.085315       8.153470
+      O       3.781557       8.203821      11.563272
+      O      11.088898       4.532081       7.809475
+      O      10.387548       8.408890       1.017882
+      O       1.979016       6.418091      10.374159
+      O       4.660547       0.549666       5.617403
+      O       8.745880      12.256257       8.089383
+      O       2.662041      10.489890       0.092980
+      O       7.241661      10.471815       4.226946
+      O       2.276827       0.276647      10.810417
+      O       8.887733       0.946877       1.333885
+      O       1.943554       8.088552       7.567650
+      O       9.667942       8.056759       9.868847
+      O      10.905491       8.339638       6.484782
+      O       3.507733       4.862402       1.557439
+      O       8.010457       8.642846      12.055969
+      O       8.374446      10.035932       6.690309
+      O       5.635247       6.076875       5.563993
+      O      11.728434       1.601906       5.079475
+      O       9.771134       9.814114       3.548703
+      O       3.944355      10.563450       4.687536
+      O       0.890357       6.382287       4.065806
+      O       6.862447       6.425182       2.488202
+      O       3.813963       6.595122       3.762649
+      O       6.562448       8.295463       8.807182
+      O       9.809455       0.143325       3.886553
+      O       4.117074      11.661225       2.221679
+      O       5.295317       8.735561       2.763183
+      O       9.971999       5.379339       5.340378
+      O      12.254708       8.643874       3.957116
+      O       2.344274      10.761274       6.829162
+      O       7.013416       0.643488      10.518797
+      O       5.152349      10.233624      10.359388
+      O      11.184278       5.884064      10.298279
+      O      12.252335       8.974142       9.070831
+      H      12.415139       2.233125      11.257611
+      H      11.922476       1.573799       9.986994
+      H       5.608192       3.371543       8.971482
+      H       6.731226       3.060851       8.004962
+      H      -0.169205       1.565594       7.589645
+      H      -0.455440       2.954771       8.118939
+      H      12.125168       2.826463       1.205443
+      H      12.888828       2.969761       2.504745
+      H      11.553255       4.386613      11.465566
+      H      12.818281       4.960808      12.067151
+      H       7.049495       1.772344       4.247898
+      H       6.353019       0.798145       5.174047
+      H       7.781850       7.384852       5.420566
+      H       9.103203       6.754017       5.035898
+      H      12.771232      11.788645       8.931744
+      H      12.018035      10.650652       8.276334
+      H       3.557245       3.792529       9.848846
+      H       2.543844       4.884102       9.577958
+      H       2.320235       4.521250       6.329813
+      H       2.872128       3.749963       7.509824
+      H       1.209685       7.121391       1.140501
+      H       2.238885       6.038801       0.894245
+      H       2.763109       8.856353       2.336735
+      H       1.329379       9.047369       2.783755
+      H       4.315639      11.533388       9.203449
+      H       3.098742      12.433043       9.244412
+      H       5.987369       3.448974       3.590530
+      H       5.813096       3.419344       2.086985
+      H       1.057126       1.675344       4.969379
+      H       2.248496       2.292119       5.670892
+      H       8.508264       1.653337       7.464411
+      H       8.066015       2.034597       6.067646
+      H       5.197835       2.915542      11.821572
+      H       6.630900       3.329981      12.079371
+      H      10.788986       6.436672       2.127933
+      H      11.657923       5.463602       1.359832
+      H       3.544476       1.634958      10.977765
+      H       4.755770       1.455054      10.087655
+      H       4.465371       3.375459       5.665294
+      H       5.682663       4.264430       5.524498
+      H       6.174815      11.778676       1.582954
+      H       5.713640      12.089924       0.174999
+      H       3.476076       1.498708       2.028983
+      H       2.730229       2.134295       3.182949
+      H       7.119624       5.936450       7.474030
+      H       8.536492       5.799405       6.958665
+      H       5.909499       5.717477      11.667621
+      H       6.125402       6.196758      13.087330
+      H      11.203499      12.513536      11.804844
+      H      10.260930      12.300153      12.970145
+      H       9.985036       3.927685       2.878172
+      H       8.545584       3.468329       2.972331
+      H       1.399882       6.620092       7.093246
+      H       0.963561       6.112523       5.735345
+      H       8.067363       3.674002       9.979955
+      H       8.000737       2.375959      10.756190
+      H      11.821629      10.402510      12.020482
+      H      12.206854       8.983242      12.379892
+      H       3.461473       7.606485       7.889688
+      H       3.844478       6.304711       8.560946
+      H       3.179884       7.585614      11.148494
+      H       4.401957       7.652030      12.039573
+      H      11.573777       5.053211       7.169515
+      H      10.342076       4.186083       7.320831
+      H      10.065640       8.919194       1.760981
+      H       9.629585       8.322499       0.439729
+      H       1.396302       6.546079       9.625630
+      H       1.405516       6.479759      11.138049
+      H       4.024008       1.232518       5.405828
+      H       4.736858       0.579881       6.571077
+      H       9.452293      12.313381       8.732772
+      H       8.976559      11.502788       7.545965
+      H       1.834701      10.012311       0.153462
+      H       3.295197       9.836403      -0.204175
+      H       7.056724      11.401702       4.095264
+      H       6.499038      10.020287       3.825865
+      H       1.365541       0.487338      11.013887
+      H       2.501591      -0.428131      11.417871
+      H       8.644279       1.812362       1.005409
+      H       8.142674       0.388030       1.112955
+      H       1.272659       8.365063       8.191888
+      H       2.142485       8.877768       7.063867
+      H       8.961493       7.826192       9.265523
+      H       9.227102       8.487654      10.601118
+      H      10.150144       7.758934       6.392768
+      H      10.596082       9.187988       6.167290
+      H       3.463106       4.096188       2.129414
+      H       3.919461       4.539801       0.755791
+      H       7.418998       9.394959      12.028876
+      H       7.430413       7.883095      12.106546
+      H       7.972905      10.220334       5.841196
+      H       7.675111       9.631498       7.203725
+      H       5.332446       6.381336       6.419473
+      H       5.000025       6.434186       4.943466
+      H      11.575078       2.271167       4.412540
+      H      11.219802       0.847030       4.783357
+      H       8.865342       9.721516       3.843998
+      H      10.000732      10.719285       3.758898
+      H       3.186196      10.476397       5.265333
+      H       4.407331      11.335128       5.013723
+      H       0.558187       7.255936       3.859331
+      H       0.341672       5.789383       3.552346
+      H       7.459933       6.526049       3.229193
+      H       6.696228       5.483739       2.440372
+      H       3.864872       6.313007       2.849385
+      H       2.876419       6.621201       3.953862
+      H       5.631529       8.079145       8.753997
+      H       7.003296       7.568245       8.367822
+      H       9.615413       0.527902       3.031755
+      H       8.962985       0.109366       4.332162
+      H       3.825854      11.139182       1.474087
+      H       4.063988      11.063232       2.967211
+      H       5.784391       7.914558       2.708486
+      H       4.780461       8.655167       3.566110
+      H      10.880659       5.444664       5.046607
+      H       9.593331       4.687991       4.797350
+      H      11.562317       8.960134       3.376765
+      H      11.926084       8.816948       4.839320
+      H       2.856874      11.297981       7.433660
+      H       1.492332      11.195517       6.786033
+      H       7.145820       0.090200       9.749009
+      H       7.227275       0.077690      11.260665
+      H       4.662021       9.538430      10.798155
+      H       5.994537       9.833472      10.142985
+      H      10.544299       6.595857      10.301445
+      H      11.281750       5.653082       9.374494
+      H      12.103020       8.841164      10.006916
+      H      11.491592       8.576221       8.647557
+    &END COORD
+    &KIND H
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL

benchmarks/CI/H2O-64_md_elpa.inp

@@ -0,0 +1,265 @@
+&GLOBAL
+  PREFERRED_DIAG_LIBRARY ELPA
+  PRINT_LEVEL low
+  PROJECT H2O-64_md
+  RUN_TYPE MD
+&END GLOBAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 4
+    TEMPERATURE 300.0
+    TIMESTEP 0.5
+  &END MD
+&END MOTION
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 480
+      REL_CUTOFF 60
+    &END MGRID
+    &PRINT
+      &HIRSHFELD off
+      &END HIRSHFELD
+      &MULLIKEN off
+      &END MULLIKEN
+    &END PRINT
+    &QS
+      EPS_DEFAULT 1.0E-14
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-7
+      MAX_SCF 20
+      SCF_GUESS atomic
+      &OT on
+        MINIMIZER CG
+        PRECONDITIONER FULL_SINGLE_INVERSE
+      &END OT
+      &OUTER_SCF on
+        EPS_SCF 1.0E-7
+        MAX_SCF 3
+      &END OUTER_SCF
+      &PRINT
+        &RESTART off
+        &END RESTART
+      &END PRINT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 12.4138 12.4138 12.4138
+    &END CELL
+    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
+    &COORD
+      O      12.235322       1.376642      10.869880
+      O       6.445390       3.706940       8.650794
+      O       0.085977       2.181322       8.276663
+      O      12.052554       2.671366       2.147199
+      O      12.250036       4.190930      12.092014
+      O       7.187422       0.959062       4.733469
+      O       8.346457       7.210040       4.667644
+      O      12.361546      11.527875       8.106887
+      O       3.299984       4.440816       9.193275
+      O       2.855829       3.759909       6.552815
+      O       1.392494       6.362753       0.586172
+      O       1.858645       8.694013       2.068738
+      O       3.770231      12.094519       8.652183
+      O       6.432508       3.669828       2.772418
+      O       1.998724       1.820217       4.876440
+      O       8.248581       2.404730       6.931303
+      O       5.753814       3.360029      12.461534
+      O      11.322212       5.649239       2.236798
+      O       4.277318       2.113956      10.590808
+      O       5.405015       3.349247       5.484702
+      O       6.493278      11.869958       0.684912
+      O       3.275250       2.346576       2.425241
+      O       7.981003       6.352512       7.507970
+      O       5.985990       6.512854      12.194648
+      O      10.636714      11.856872      12.209540
+      O       9.312283       3.670384       3.508594
+      O       1.106885       5.830301       6.638695
+      O       8.008007       3.326363      10.869818
+      O      12.403000       9.687405      11.761901
+      O       4.219782       7.085315       8.153470
+      O       3.781557       8.203821      11.563272
+      O      11.088898       4.532081       7.809475
+      O      10.387548       8.408890       1.017882
+      O       1.979016       6.418091      10.374159
+      O       4.660547       0.549666       5.617403
+      O       8.745880      12.256257       8.089383
+      O       2.662041      10.489890       0.092980
+      O       7.241661      10.471815       4.226946
+      O       2.276827       0.276647      10.810417
+      O       8.887733       0.946877       1.333885
+      O       1.943554       8.088552       7.567650
+      O       9.667942       8.056759       9.868847
+      O      10.905491       8.339638       6.484782
+      O       3.507733       4.862402       1.557439
+      O       8.010457       8.642846      12.055969
+      O       8.374446      10.035932       6.690309
+      O       5.635247       6.076875       5.563993
+      O      11.728434       1.601906       5.079475
+      O       9.771134       9.814114       3.548703
+      O       3.944355      10.563450       4.687536
+      O       0.890357       6.382287       4.065806
+      O       6.862447       6.425182       2.488202
+      O       3.813963       6.595122       3.762649
+      O       6.562448       8.295463       8.807182
+      O       9.809455       0.143325       3.886553
+      O       4.117074      11.661225       2.221679
+      O       5.295317       8.735561       2.763183
+      O       9.971999       5.379339       5.340378
+      O      12.254708       8.643874       3.957116
+      O       2.344274      10.761274       6.829162
+      O       7.013416       0.643488      10.518797
+      O       5.152349      10.233624      10.359388
+      O      11.184278       5.884064      10.298279
+      O      12.252335       8.974142       9.070831
+      H      12.415139       2.233125      11.257611
+      H      11.922476       1.573799       9.986994
+      H       5.608192       3.371543       8.971482
+      H       6.731226       3.060851       8.004962
+      H      -0.169205       1.565594       7.589645
+      H      -0.455440       2.954771       8.118939
+      H      12.125168       2.826463       1.205443
+      H      12.888828       2.969761       2.504745
+      H      11.553255       4.386613      11.465566
+      H      12.818281       4.960808      12.067151
+      H       7.049495       1.772344       4.247898
+      H       6.353019       0.798145       5.174047
+      H       7.781850       7.384852       5.420566
+      H       9.103203       6.754017       5.035898
+      H      12.771232      11.788645       8.931744
+      H      12.018035      10.650652       8.276334
+      H       3.557245       3.792529       9.848846
+      H       2.543844       4.884102       9.577958
+      H       2.320235       4.521250       6.329813
+      H       2.872128       3.749963       7.509824
+      H       1.209685       7.121391       1.140501
+      H       2.238885       6.038801       0.894245
+      H       2.763109       8.856353       2.336735
+      H       1.329379       9.047369       2.783755
+      H       4.315639      11.533388       9.203449
+      H       3.098742      12.433043       9.244412
+      H       5.987369       3.448974       3.590530
+      H       5.813096       3.419344       2.086985
+      H       1.057126       1.675344       4.969379
+      H       2.248496       2.292119       5.670892
+      H       8.508264       1.653337       7.464411
+      H       8.066015       2.034597       6.067646
+      H       5.197835       2.915542      11.821572
+      H       6.630900       3.329981      12.079371
+      H      10.788986       6.436672       2.127933
+      H      11.657923       5.463602       1.359832
+      H       3.544476       1.634958      10.977765
+      H       4.755770       1.455054      10.087655
+      H       4.465371       3.375459       5.665294
+      H       5.682663       4.264430       5.524498
+      H       6.174815      11.778676       1.582954
+      H       5.713640      12.089924       0.174999
+      H       3.476076       1.498708       2.028983
+      H       2.730229       2.134295       3.182949
+      H       7.119624       5.936450       7.474030
+      H       8.536492       5.799405       6.958665
+      H       5.909499       5.717477      11.667621
+      H       6.125402       6.196758      13.087330
+      H      11.203499      12.513536      11.804844
+      H      10.260930      12.300153      12.970145
+      H       9.985036       3.927685       2.878172
+      H       8.545584       3.468329       2.972331
+      H       1.399882       6.620092       7.093246
+      H       0.963561       6.112523       5.735345
+      H       8.067363       3.674002       9.979955
+      H       8.000737       2.375959      10.756190
+      H      11.821629      10.402510      12.020482
+      H      12.206854       8.983242      12.379892
+      H       3.461473       7.606485       7.889688
+      H       3.844478       6.304711       8.560946
+      H       3.179884       7.585614      11.148494
+      H       4.401957       7.652030      12.039573
+      H      11.573777       5.053211       7.169515
+      H      10.342076       4.186083       7.320831
+      H      10.065640       8.919194       1.760981
+      H       9.629585       8.322499       0.439729
+      H       1.396302       6.546079       9.625630
+      H       1.405516       6.479759      11.138049
+      H       4.024008       1.232518       5.405828
+      H       4.736858       0.579881       6.571077
+      H       9.452293      12.313381       8.732772
+      H       8.976559      11.502788       7.545965
+      H       1.834701      10.012311       0.153462
+      H       3.295197       9.836403      -0.204175
+      H       7.056724      11.401702       4.095264
+      H       6.499038      10.020287       3.825865
+      H       1.365541       0.487338      11.013887
+      H       2.501591      -0.428131      11.417871
+      H       8.644279       1.812362       1.005409
+      H       8.142674       0.388030       1.112955
+      H       1.272659       8.365063       8.191888
+      H       2.142485       8.877768       7.063867
+      H       8.961493       7.826192       9.265523
+      H       9.227102       8.487654      10.601118
+      H      10.150144       7.758934       6.392768
+      H      10.596082       9.187988       6.167290
+      H       3.463106       4.096188       2.129414
+      H       3.919461       4.539801       0.755791
+      H       7.418998       9.394959      12.028876
+      H       7.430413       7.883095      12.106546
+      H       7.972905      10.220334       5.841196
+      H       7.675111       9.631498       7.203725
+      H       5.332446       6.381336       6.419473
+      H       5.000025       6.434186       4.943466
+      H      11.575078       2.271167       4.412540
+      H      11.219802       0.847030       4.783357
+      H       8.865342       9.721516       3.843998
+      H      10.000732      10.719285       3.758898
+      H       3.186196      10.476397       5.265333
+      H       4.407331      11.335128       5.013723
+      H       0.558187       7.255936       3.859331
+      H       0.341672       5.789383       3.552346
+      H       7.459933       6.526049       3.229193
+      H       6.696228       5.483739       2.440372
+      H       3.864872       6.313007       2.849385
+      H       2.876419       6.621201       3.953862
+      H       5.631529       8.079145       8.753997
+      H       7.003296       7.568245       8.367822
+      H       9.615413       0.527902       3.031755
+      H       8.962985       0.109366       4.332162
+      H       3.825854      11.139182       1.474087
+      H       4.063988      11.063232       2.967211
+      H       5.784391       7.914558       2.708486
+      H       4.780461       8.655167       3.566110
+      H      10.880659       5.444664       5.046607
+      H       9.593331       4.687991       4.797350
+      H      11.562317       8.960134       3.376765
+      H      11.926084       8.816948       4.839320
+      H       2.856874      11.297981       7.433660
+      H       1.492332      11.195517       6.786033
+      H       7.145820       0.090200       9.749009
+      H       7.227275       0.077690      11.260665
+      H       4.662021       9.538430      10.798155
+      H       5.994537       9.833472      10.142985
+      H      10.544299       6.595857      10.301445
+      H      11.281750       5.653082       9.374494
+      H      12.103020       8.841164      10.006916
+      H      11.491592       8.576221       8.647557
+    &END COORD
+    &KIND H
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET TZV2P-GTH
+      POTENTIAL GTH-PBE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL

benchmarks/QS/check-release-comparison.py

@@ -92,11 +92,9 @@ def run_benchmark(cp2k_exe_dir, input_file, mpi_wrapper="mpiexec -np {mpi_ranks}
 
     allok = True
 
-    print(
-        """
+    print("""
 CP2K | # Threads | # Ranks | Energy
------+-----------+---------+------------------------"""
-    )
+-----+-----------+---------+------------------------""")
 
     for (omp_num_threads, mpi_ranks), energy in zip(TEST_COMBINATIONS, energies):
         version = cp2k_version(omp_num_threads, mpi_ranks)
@@ -109,11 +107,9 @@ CP2K | # Threads | # Ranks | Energy
             f"{version} | {omp_num_threads:9d} | {mpi_ranks:7d} | {energy:20.14f} {mark}"
         )
 
-    print(
-        f"""\
+    print(f"""\
 ----------------------------------------------------
-mean: {mean:20.14f} +/- {var:16.12e}"""
-    )
+mean: {mean:20.14f} +/- {var:16.12e}""")
 
     return allok
 

benchmarks/QS_LiH_HFX/README.md

@@ -119,12 +119,12 @@ with later ones.
 Running on ORNL's Cray XT5 (Jaguar) the following runtime has been obtained in a setup using 8 OMP
 threads per node (8 cores per node / 16 Gb per node).
 
-| Cores | Full CP2K\[s\] | HFX\[s\] | local HFX\[s\] | Mem/node\[Mb\] |
-| ----: | -------------: | -------: | -------------: | -------------: |
-|  1024 |        6569.07 |  6488.24 |        6406.99 |       14845.00 |
-|  2048 |        1369.92 |  1314.86 |        1259.82 |       13468.00 |
-|  4096 |         722.24 |   670.18 |         631.11 |        7293.00 |
-|  8192 |         402.18 |   352.21 |         317.59 |        4306.00 |
-| 16384 |         274.41 |   213.88 |         172.88 |        2801.00 |
-| 32768 |         201.71 |   135.47 |          85.29 |        2046.00 |
-| 65536 |         255.97 |   117.33 |          41.43 |        1673.00 |
+| Cores | Full CP2K[s] |  HFX[s] | local HFX[s] | Mem/node[Mb] |
+| ----: | -----------: | ------: | -----------: | -----------: |
+|  1024 |      6569.07 | 6488.24 |      6406.99 |     14845.00 |
+|  2048 |      1369.92 | 1314.86 |      1259.82 |     13468.00 |
+|  4096 |       722.24 |  670.18 |       631.11 |      7293.00 |
+|  8192 |       402.18 |  352.21 |       317.59 |      4306.00 |
+| 16384 |       274.41 |  213.88 |       172.88 |      2801.00 |
+| 32768 |       201.71 |  135.47 |        85.29 |      2046.00 |
+| 65536 |       255.97 |  117.33 |        41.43 |      1673.00 |

benchmarks/QS_low_scaling_GW/README.md

@@ -18,8 +18,8 @@ To run the benchmark, CP2K needs to be compiled with libint support (`-D__LIBINT
 
 ## Results on Piz Dora, CSCS
 
-| Input File |             Configuration | Total Number of Cores | Runtime \[s\] |
-| ---------- | ------------------------: | --------------------: | ------------: |
-| GW.inp     | 16 nodes x 36 MPI x 1 OMP |                   576 |           305 |
+| Input File |             Configuration | Total Number of Cores | Runtime [s] |
+| ---------- | ------------------------: | --------------------: | ----------: |
+| GW.inp     | 16 nodes x 36 MPI x 1 OMP |                   576 |         305 |
 
 The timings have been obtained on CRAY-XC40 (PizDora@CSCS)

benchmarks/QS_mp2_rpa/32-H2O/README.md

@@ -28,9 +28,9 @@ the additional files [`t_c_g.dat`](../../../data/t_c_g.dat) and
 
 ### Results on Piz Dora, CSCS
 
-| Input File |             Configuration | Total Number of Cores | Runtime \[s\] |
-| ---------- | ------------------------: | --------------------: | ------------: |
-| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |           392 |
-| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |           221 |
+| Input File |             Configuration | Total Number of Cores | Runtime [s] |
+| ---------- | ------------------------: | --------------------: | ----------: |
+| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |         392 |
+| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |         221 |
 
 \*) The timings have been obtained on CRAY-XC40 (PizDora@CSCS)

benchmarks/QS_reference/README.txt

@@ -13,5 +13,6 @@ PBE/GAPW/AE                       30.2            845
 SCAN                              14.2            249
 PBE0/ADMM                         16.8           1306
 DC-SCAN                           20.2           3525
+ccGRB-Q/SCAN                      33.2            479
 
 

benchmarks/QS_reference/w64ccGRB.inp

@@ -0,0 +1,75 @@
+&GLOBAL
+  PRINT_LEVEL LOW
+  PROJECT H2O-64
+  RUN_TYPE MD
+  &TIMINGS
+    THRESHOLD 0.001
+  &END TIMINGS
+&END GLOBAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 10
+    TEMPERATURE 300.0
+    TIMESTEP 0.5
+  &END MD
+&END MOTION
+
+&FORCE_EVAL
+  METHOD QS
+  &DFT
+    BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
+    POTENTIAL_FILE_NAME POTENTIAL_UZH
+    &MGRID
+      CUTOFF 800
+      REL_CUTOFF 60
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-12
+      METHOD GPW
+    &END QS
+    &SCF
+      EPS_SCF 1.E-7
+      MAX_SCF 10
+      SCF_GUESS ATOMIC
+      &OT ON
+        MINIMIZER DIIS
+        PRECONDITIONER FULL_SINGLE_INVERSE
+      &END OT
+      &OUTER_SCF
+        EPS_SCF 1.E-7
+        MAX_SCF 10
+      &END OUTER_SCF
+      &PRINT
+        &RESTART OFF
+        &END RESTART
+      &END PRINT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL
+        &MGGA_C_R2SCAN
+        &END MGGA_C_R2SCAN
+        &MGGA_X_R2SCAN
+        &END MGGA_X_R2SCAN
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 12.4138 12.4138 12.4138
+    &END CELL
+    &KIND H
+      BASIS_SET ORB ccGRB-Q-q1
+      POTENTIAL GTH-MGGA-q1
+    &END KIND
+    &KIND O
+      BASIS_SET ORB ccGRB-Q-q6
+      POTENTIAL GTH-MGGA-q6
+    &END KIND
+    &TOPOLOGY
+      COORD_FILE_FORMAT xyz
+      COORD_FILE_NAME geom.xyz
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL

benchmarks/QS_reference/w64ccGRB.ref

@@ -0,0 +1,189 @@
+ CP2K| version string:                 CP2K version 2026.1 (Development Version)
+ CP2K| source code revision number:                                   39a6033793
+ CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma a
+ CP2K|            ce deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite sirius
+ CP2K|             libvori libbqb libtorch mimic libvdwxc hdf5 trexio libsmeagol
+ CP2K|            l greenx
+
+ GLOBAL| Total number of message passing processes                            48
+ GLOBAL| Number of threads for this process                                    2
+ GLOBAL| CPU model name                          AMD EPYC 7401 24-Core Processor
+
+ MD| ***************************************************************************
+ MD| Step number                                                              10
+ MD| Time [fs]                                                          5.000000
+ MD| Conserved quantity [hartree]                            -0.110131201702E+04
+ MD| ---------------------------------------------------------------------------
+ MD|                                          Instantaneous             Averages
+ MD| CPU time per MD step [s]                     35.218158            47.869443
+ MD| Energy drift per atom [K]          -0.131390165988E+01  -0.698963310316E+00
+ MD| Potential energy [hartree]         -0.110158135777E+04  -0.110156769201E+04
+ MD| Kinetic energy [hartree]            0.269340752994E+00   0.256042491407E+00
+ MD| Temperature [K]                             296.862064           282.204983
+ MD| ***************************************************************************
+ MD| Estimated peak process memory after this step [MiB]                     692
+
+ -------------------------------------------------------------------------------
+ -                                                                             -
+ -                                T I M I N G                                  -
+ -                                                                             -
+ -------------------------------------------------------------------------------
+ SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
+                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
+ CP2K                                 1  1.0    0.019    0.023  479.099  479.111
+ qs_mol_dyn_low                       1  2.0    0.020    0.020  478.890  478.902
+ qs_forces                           11  3.9    0.002    0.002  478.816  478.828
+ qs_energies                         11  4.9    0.002    0.003  442.333  442.396
+ scf_env_do_scf                      11  5.9    0.001    0.002  413.851  413.872
+ velocity_verlet                     10  3.0    0.002    0.002  372.446  372.457
+ scf_env_do_scf_inner_loop           99  6.8    0.005    0.014  359.191  359.203
+ rebuild_ks_matrix                  110  8.5    0.001    0.001  227.840  228.878
+ qs_ks_build_kohn_sham_matrix       110  9.5    0.030    0.039  227.839  228.877
+ qs_ks_update_qs_env                112  7.8    0.002    0.002  197.044  197.946
+ sum_up_and_integrate               110 10.5    0.008    0.011  169.438  169.692
+ integrate_v_rspace                 220 11.5    0.015    0.018  169.282  169.526
+ qs_rho_update_rho_low              110  7.9    0.002    0.002  156.297  156.689
+ calculate_rho_elec                 220  8.9    0.210    0.232  156.295  156.687
+ grid_integrate_task_list           220 12.5  140.219  147.201  140.219  147.201
+ grid_collocate_task_list           220  9.9  123.134  131.477  123.134  131.477
+ dbcsr_multiply_generic            1975 12.5    0.135    0.160   71.642   73.450
+ multiply_cannon                   1975 13.5    0.258    0.349   55.160   58.975
+ multiply_cannon_loop              1975 14.5    0.279    0.348   52.039   57.039
+ init_scf_loop                       13  6.8    0.001    0.001   54.630   54.638
+ multiply_cannon_multrec          23700 15.5   30.767   51.243   30.787   51.262
+ mp_waitall_1                    182288 16.5   20.746   51.062   20.746   51.062
+ qs_scf_new_mos                      99  7.8    0.001    0.003   47.097   48.519
+ qs_scf_loop_do_ot                   99  8.8    0.001    0.002   47.096   48.517
+ multiply_cannon_metrocomm3       23700 15.5    0.074    0.081   15.797   46.330
+ ot_scf_mini                         99  9.8    0.003    0.003   42.776   44.032
+ fft_wrap_pw1pw2                   2871 12.6    0.122    0.152   41.986   43.782
+ fft_wrap_pw1pw2_400               1551 13.9    1.712    1.887   36.891   38.622
+ qs_vxc_create                      110 10.5    0.004    0.005   37.743   37.950
+ xc_vxc_pw_create                   110 11.5    0.199    0.252   37.740   37.947
+ density_rs2pw                      220  9.9    0.017    0.019   28.646   35.958
+ fft3d_ps                          2871 14.6   14.807   15.986   31.881   33.324
+ qs_ks_update_qs_env_forces          11  4.9    0.000    0.000   31.335   31.467
+ ot_mini                             99 10.8    0.001    0.001   25.690   27.038
+ prepare_preconditioner              13  7.8    0.000    0.000   26.319   26.529
+ make_preconditioner                 13  8.8    0.000    0.001   26.319   26.529
+ xc_rho_set_and_dset_create         110 12.5    0.263    0.323   24.080   25.772
+ init_scf_run                        11  5.9    0.000    0.000   23.815   23.825
+ scf_env_initial_rho_setup           11  6.9    0.000    0.001   23.815   23.824
+ transfer_rs2pw                     891 10.8    0.024    0.033   16.101   23.518
+ mp_waitany                       19844 14.1   15.159   23.172   15.159   23.172
+ wfi_extrapolate                     11  7.9    0.002    0.002   21.786   21.787
+ xc_pw_derive                       660 13.5    0.018    0.021   19.453   21.364
+ potential_pw2rs                    220 12.5    0.028    0.031   19.402   19.753
+ transfer_rs2pw_400                 231 11.8    1.350    1.798   11.391   18.677
+ make_full_inverse_cholesky          13  9.8    0.000    0.001   17.807   17.993
+ mp_alltoall_d11v                  2283 13.5   11.289   16.957   11.289   16.957
+ apply_preconditioner_dbcsr         112 12.8    0.000    0.000   15.272   16.451
+ apply_single                       112 13.8    0.001    0.001   15.272   16.451
+ xc_functional_eval                 220 13.5    0.004    0.005   14.164   15.815
+ libxc_lda_eval                     220 14.5   14.148   15.801   14.160   15.812
+ ot_diis_step                        99 11.8    0.005    0.006   15.161   15.161
+ rs_gather_matrices                 220 12.5    1.066    1.291    9.280   15.066
+ mp_alltoall_z22v                  2871 16.6   12.407   14.961   12.407   14.961
+ xc_pw_divergence                   110 12.5    0.009    0.011   13.089   14.726
+ multiply_cannon_metrocomm4       21725 15.5    0.092    0.117    4.602   12.389
+ mp_irecv_dv                      62105 16.0    4.643   12.385    4.643   12.385
+ transfer_pw2rs                     891 13.4    0.028    0.038   11.855   11.896
+ qs_ot_get_derivative                99 11.8    0.001    0.002   10.443   11.717
+ cp_fm_cholesky_invert               13 10.8   11.168   11.211   11.168   11.211
+ yz_to_x                           1221 15.3    1.975    2.374    8.688   10.837
+ make_m2s                          3950 13.5    0.072    0.081    9.953   10.273
+ mp_sum_l                          9279 13.6    5.067    9.274    5.067    9.274
+ make_images                       3950 14.5    0.734    1.143    8.571    8.930
+ make_full_single_inverse            13  9.8    0.002    0.003    7.885    8.086
+ x_to_yz                           1210 16.0    1.789    2.030    7.361    7.672
+ transfer_pw2rs_400                 231 14.3    3.143    3.414    6.507    6.754
+ cp_dbcsr_sm_fm_multiply             45  9.4    0.002    0.002    6.539    6.554
+ qs_ot_get_derivative_taylor         81 12.9    0.003    0.004    5.114    6.150
+ cp_dbcsr_sm_fm_multiply_core        45 10.4    0.000    0.000    5.638    6.015
+ mp_sum_d                          3837 11.5    3.298    5.774    3.298    5.774
+ qs_ot_get_p                        112 10.5    0.001    0.002    3.745    5.453
+ cp_fm_cholesky_decompose            26 10.6    5.275    5.362    5.275    5.362
+ calculate_dm_sparse                110  9.7    0.001    0.002    4.805    5.290
+ build_core_hamiltonian_matrix_      11  4.9    0.001    0.002    4.564    4.829
+ rs_scatter_matrices                242  9.9    1.481    1.780    4.123    4.647
+ dbcsr_dot                         1040 12.2    0.447    0.495    2.215    4.289
+ make_images_data                  3950 15.5    0.057    0.070    3.529    4.119
+ pw_gather_p                       1441 14.1    3.490    3.731    3.490    3.731
+ hybrid_alltoall_any               4089 16.4    0.289    1.555    3.073    3.593
+ transfer_pw2rs_140                 220 14.5    1.238    1.324    3.288    3.395
+ pw_scatter_p                      1430 15.1    2.982    3.382    2.982    3.382
+ qs_energies_init_hamiltonians       11  5.9    0.000    0.001    3.361    3.361
+ transfer_rs2pw_140                 220 11.9    1.136    1.370    3.147    3.298
+ make_images_sizes                 3950 15.5    0.005    0.006    2.536    3.183
+ mp_alltoall_i44                   3950 16.5    2.531    3.179    2.531    3.179
+ pw_derive                          990 13.8    2.904    3.176    2.904    3.176
+ arnoldi_generalized_ev              13 10.8    0.001    0.001    3.044    3.087
+ mp_alltoall_i22                    607 13.6    1.709    2.928    1.709    2.928
+ dbcsr_sym_matrix_vector_mult      1266 12.5    0.029    0.041    2.855    2.888
+ fft_wrap_pw1pw2_140                440 13.2    0.084    0.111    2.543    2.785
+ build_core_ppl_forces               11  5.9    2.474    2.781    2.474    2.781
+ pw_poisson_solve                   110 10.5    0.005    0.008    2.707    2.765
+ gev_build_subspace                  23 11.4    0.012    0.026    2.613    2.623
+ copy_dbcsr_to_fm                   139 10.8    0.004    0.005    1.657    2.436
+ dbcsr_complete_redistribute        314 11.8    0.461    0.527    1.884    2.349
+ pw_copy                           2090 13.1    2.122    2.316    2.122    2.316
+ make_basis_sm                       13  9.4    0.001    0.001    2.302    2.310
+ make_images_pack                  3950 15.5    1.533    2.280    1.555    2.299
+ build_core_hamiltonian_matrix       11  6.9    0.002    0.002    2.091    2.225
+ ot_scf_init                         13  7.8    0.002    0.002    2.116    2.131
+ buffer_matrices_ensure_size       3950 14.5    1.359    1.995    1.359    1.995
+ dbcsr_sym_matrix_vector_mult_l    1266 13.5    1.598    1.837    1.605    1.843
+ reorthogonalize_vectors             10  9.0    0.000    0.000    1.809    1.816
+ pw_poisson_set                     111 11.4    0.009    0.012    1.702    1.760
+ parallel_gemm_fm_cosma              95  8.9    1.694    1.752    1.694    1.752
+ transfer_pw2rs_50                  220 14.5    0.385    0.442    1.576    1.751
+ copy_fm_to_dbcsr                   175 10.8    0.001    0.002    1.303    1.723
+ mp_allgather_i34                  1975 14.5    1.319    1.670    1.319    1.670
+ dbcsr_desymmetrize_deep            139 11.8    0.083    0.112    0.881    1.625
+ fft_wrap_pw1pw2_50                 440 13.2    0.016    0.018    1.451    1.553
+ dbcsr_make_dense_low              8068 15.8    0.045    0.048    1.262    1.524
+ rs_grid_zero                       462 15.2    1.445    1.515    1.445    1.515
+ qs_ot_get_orbitals                  99 10.8    0.001    0.001    1.444    1.500
+ make_dense_data                   8068 16.8    1.139    1.368    1.193    1.453
+ dbcsr_make_images_dense           3286 14.9    0.037    0.040    1.244    1.449
+ build_core_ppl                      11  7.9    1.313    1.443    1.313    1.443
+ pw_axpy                           1540 11.6    1.365    1.430    1.365    1.430
+ qs_ot_get_derivative_diag           18 12.0    0.001    0.001    1.091    1.394
+ mp_sendrecv_dv                   20680 12.9    1.209    1.343    1.209    1.343
+ qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.186    1.319
+ cp_dbcsr_plus_fm_fm_t               22  8.9    0.001    0.001    1.211    1.306
+ transfer_rs2pw_50                  220 11.9    0.243    0.261    1.170    1.283
+ compute_matrix_w                    11  5.9    0.000    0.000    1.178    1.246
+ calculate_w_matrix_ot               11  6.9    0.001    0.002    1.178    1.246
+ build_core_ppnl_forces              11  5.9    1.143    1.240    1.143    1.240
+ pw_copy_to_array                  1441 14.1    1.048    1.231    1.048    1.231
+ mp_sum_dv                         7212 14.3    0.931    1.130    0.931    1.130
+ fft_wrap_pw1pw2_20                 440 13.2    0.005    0.006    0.979    1.049
+ mp_irecv_dm3                      5412 14.1    0.461    0.959    0.461    0.959
+ transfer_fm_to_dbcsr                13  9.8    0.000    0.000    0.627    0.915
+ transfer_dbcsr_to_fm                13 10.8    0.001    0.002    0.806    0.868
+ pw_copy_from_array                1430 15.1    0.647    0.835    0.647    0.835
+ mp_alltoall_z11v                   440 16.2    0.771    0.816    0.771    0.816
+ calculate_rho_core                  11  7.9    0.051    0.058    0.671    0.812
+ dbcsr_rep_row_to_rep_col_vec      1266 13.5    0.036    0.070    0.635    0.810
+ cp_fm_uplo_to_full                  46 13.0    0.578    0.800    0.578    0.800
+ multiply_cannon_metrocomm1       23700 15.5    0.037    0.046    0.342    0.750
+ build_kinetic_matrix_low            22  6.9    0.668    0.711    0.689    0.734
+ calculate_ecore_overlap             22  5.9    0.000    0.001    0.437    0.728
+ build_overlap_matrix_low            22  6.9    0.645    0.687    0.675    0.716
+ external_control                   109  7.3    0.001    0.002    0.180    0.702
+ mp_bcast_b_src                     129  8.9    0.179    0.702    0.179    0.702
+ dbcsr_finalize                    4461 13.7    0.031    0.059    0.531    0.685
+ dbcsr_copy                        4672 12.8    0.486    0.546    0.562    0.672
+ dbcsr_merge_all                   3948 15.0    0.077    0.143    0.477    0.618
+ dbcsr_col_vec_to_rep_row          1800 14.0    0.023    0.032    0.411    0.602
+ mp_isendrecv_dv                  20680 15.5    0.199    0.596    0.199    0.596
+ calculate_first_density_matrix       1  7.0    0.000    0.000    0.585    0.592
+ qs_ot_p2m_diag                      20 11.0    0.002    0.004    0.550    0.553
+ evaluate_core_matrix_traces        110  8.5    0.001    0.001    0.537    0.539
+ calculate_ptrace_kp                220  9.5    0.001    0.001    0.536    0.538
+ qs_create_task_list                 11  7.9    0.000    0.000    0.493    0.517
+ generate_qs_task_list               11  8.9    0.221    0.255    0.493    0.517
+ transfer_pw2rs_20                  220 14.5    0.083    0.097    0.456    0.510
+ dbcsr_add_wm_from_matrix           418 13.0    0.036    0.108    0.388    0.485
+ -------------------------------------------------------------------------------

benchmarks/QS_single_node/README.md

@@ -1,5 +1,5 @@
 # Quickstep Single Node Regression Tests
 
 The purpose of these tests is to give a quick idea of the performance of a system, when only a
-single node is available. The tests should run in \< 5 minutes on a modern node, and require less
+single node is available. The tests should run in < 5 minutes on a modern node, and require less
 than 16Gb of memory.

benchmarks/QS_single_node/diag_cu144_broy.inp

@@ -2,8 +2,6 @@
   PROJECT diag_cu72_broy
   ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
   RUN_TYPE ENERGY
-  &PRINT_ELPA ON
-  &END PRINT_ELPA
 &END GLOBAL
 
 &FORCE_EVAL

benchmarks/QS_single_node/diag_cu72_broy.inp

@@ -2,8 +2,6 @@
   PROJECT diag_cu72_broy
   ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
   RUN_TYPE ENERGY
-  &PRINT_ELPA ON
-  &END PRINT_ELPA
 &END GLOBAL
 
 &FORCE_EVAL

benchmarks/QS_single_node/do_benchmark

@@ -9,7 +9,7 @@ postfix=""
 # used ranks, can be any value, by default the number of physical cores on the node
 ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}')
 # adjust command for testing as needed
-command="mpirun -np $ranks ../../../exe/local/cp2k.popt"
+command="mpirun -np $ranks ../../../install/bin/cp2k.popt"
 # iterations used for testing (best value retained for benchmark result)
 maxiter=3
 

ci/cscs_daint_spack_psmp.yaml

@@ -12,16 +12,16 @@ variables:
   BUILDER: spack
   VERSION: psmp
   TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "ubuntu:24.04"
+  UBUNTU_IMAGE_NAME: "ubuntu:26.04"
   CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
   DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
 
 build deps daint:
   extends: .container-builder-cscs-gh200
   stage: deps
-  timeout: 1h
+  timeout: 6h
   before_script:
-    - DEPS_IMAGE_TAG=`cat ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
@@ -31,18 +31,24 @@ build deps daint:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "CP2K_VERSION",
-      "LOG_LINES"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    LOG_LINES: 200
+    FEATURE_FLAGS: "-ef openpmd -np 4"
+    NUM_PROCS: 64
+    KUBERNETES_CPU_REQUEST: 64
+    KUBERNETES_CPU_LIMIT: 64
+    KUBERNETES_MEMORY_REQUEST: 128Gi
+    KUBERNETES_MEMORY_LIMIT: 128Gi
 
 build cp2k daint:
   extends: .container-builder-cscs-gh200
   stage: cp2k
   needs: ["build deps daint"]
-  timeout: 1h
+  timeout: 6h
   before_script:
     - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
   after_script:
@@ -51,20 +57,27 @@ build cp2k daint:
   variables:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
-      "DEPS_IMAGE"
+      "DEPS_IMAGE",
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
+    FEATURE_FLAGS: "-ef openpmd"
+    NUM_PROCS: 32
+    KUBERNETES_CPU_REQUEST: 32
+    KUBERNETES_CPU_LIMIT: 32
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k daint:
   extends: .baremetal-runner-daint-gh200
   stage: test
   needs: ["build cp2k daint"]
-  timeout: 1h
+  timeout: 6h
   script:
     - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
+    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
   variables:
     SLURM_CPUS_PER_TASK: 4
     SLURM_DEBUG: 1
@@ -72,45 +85,67 @@ test cp2k daint:
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 8
     SLURM_NTASKS_PER_NODE: 8
-    SLURM_TIMELIMIT: 10
+    SLURM_TIMELIMIT: 15
     USE_MPI: YES
 
 regression test cp2k daint:
   extends: .baremetal-runner-daint-gh200
   stage: test
   needs: ["build cp2k daint","test cp2k daint"]
-  timeout: 1h
+  timeout: 6h
   script:
     - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true
+    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
   variables:
     SLURM_DEBUG: 1
     SLURM_HINT: nomultithread
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 288
-    SLURM_TIMELIMIT: 20
+    SLURM_TIMELIMIT: 60
     USE_MPI: YES
 
 benchmark cp2k 1 daint node:
   extends: .container-runner-daint-gh200
   stage: benchmark
-  needs: ["build cp2k daint","test cp2k daint","regression test cp2k daint"]
-  timeout: 1h
+  needs: ["build cp2k daint","test cp2k daint"]
+  timeout: 6h
   image: ${CSCS_IMAGE_NAME}
   before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
   script:
     - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
   variables:
     SLURM_CPU_BIND: cores
-    SLURM_CPUS_PER_TASK: 1
+    SLURM_CPUS_PER_TASK: 3
     SLURM_DEBUG: 1
     SLURM_HINT: nomultithread
     SLURM_JOB_NUM_NODES: 1
     SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 288
-    SLURM_NTASKS_PER_NODE: 288
+    SLURM_NTASKS: 72
+    SLURM_NTASKS_PER_NODE: 72
     SLURM_TIMELIMIT: 30
     USE_MPI: YES
 
-# EOF
+benchmark cp2k 1 daint node elpa:
+  extends: .container-runner-daint-gh200
+  stage: benchmark
+  needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
+  timeout: 6h
+  image: ${CSCS_IMAGE_NAME}
+  before_script:
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
+  script:
+    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
+  variables:
+    SLURM_CPU_BIND: cores
+    SLURM_CPUS_PER_TASK: 3
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_MPI_TYPE: pmi2
+    SLURM_NTASKS: 72
+    SLURM_NTASKS_PER_NODE: 72
+    SLURM_TIMELIMIT: 30
+    USE_MPI: YES

ci/cscs_daint_spack_psmp_h100.yaml

@@ -0,0 +1,151 @@
+include:
+  - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
+
+stages:
+  - deps
+  - cp2k
+  - test
+  - benchmark
+
+variables:
+  REPOSITORY: cp2k_daint
+  BUILDER: spack
+  VERSION: psmp
+  TAG: "${BUILDER}_${VERSION}_h100"
+  UBUNTU_IMAGE_NAME: "docker.io/nvidia/cuda:12.9.2-devel-ubuntu24.04"
+  CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
+  DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
+
+build deps daint:
+  extends: .container-builder-cscs-gh200
+  stage: deps
+  timeout: 6h
+  before_script:
+    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
+    - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
+    - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
+  artifacts:
+    reports:
+      dotenv: build.env
+  variables:
+    DOCKER_BUILD_ARGS: '[
+      "BASE_IMAGE",
+      "CP2K_VERSION",
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
+    ]'
+    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
+    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
+    CP2K_VERSION: ${VERSION}
+    FEATURE_FLAGS: "-ef openpmd -gpu GH200 -np 4"
+    NUM_PROCS: 64
+    KUBERNETES_CPU_REQUEST: 64
+    KUBERNETES_CPU_LIMIT: 64
+    KUBERNETES_MEMORY_REQUEST: 256Gi
+    KUBERNETES_MEMORY_LIMIT: 256Gi
+
+build cp2k daint:
+  extends: .container-builder-cscs-gh200
+  stage: cp2k
+  needs: ["build deps daint"]
+  timeout: 6h
+  before_script:
+    - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
+  after_script:
+    - podman images
+    - podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME}
+  variables:
+    DOCKER_BUILD_ARGS: '[
+      "BASE_IMAGE",
+      "DEPS_IMAGE",
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
+    ]'
+    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
+    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
+    DEPS_IMAGE: ${DEPS_IMAGE_NAME}
+    FEATURE_FLAGS: "-ef openpmd -gpu GH200"
+    NUM_PROCS: 32
+    KUBERNETES_CPU_REQUEST: 32
+    KUBERNETES_CPU_LIMIT: 32
+    PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
+
+test cp2k daint:
+  extends: .baremetal-runner-daint-gh200
+  stage: test
+  needs: ["build cp2k daint"]
+  timeout: 6h
+  script:
+    - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
+    - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
+  variables:
+    SLURM_CPUS_PER_TASK: 4
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_NTASKS: 8
+    SLURM_NTASKS_PER_NODE: 8
+    SLURM_TIMELIMIT: 15
+    USE_MPI: YES
+
+regression test cp2k daint:
+  extends: .baremetal-runner-daint-gh200
+  stage: test
+  needs: ["build cp2k daint"]
+  timeout: 6h
+  script:
+    - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
+    - podman run --device nvidia.com/gpu=all --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
+  variables:
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_NTASKS: 224
+    SLURM_TIMELIMIT: 60
+    USE_MPI: YES
+
+benchmark cp2k 1 daint node:
+  extends: .container-runner-daint-gh200
+  stage: benchmark
+  needs: ["build cp2k daint","test cp2k daint"]
+  timeout: 6h
+  image: ${CSCS_IMAGE_NAME}
+  before_script:
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
+  script:
+    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
+  variables:
+    SLURM_CPU_BIND: cores
+    SLURM_CPUS_PER_TASK: 3
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_MPI_TYPE: pmi2
+    SLURM_NTASKS: 72
+    SLURM_NTASKS_PER_NODE: 72
+    SLURM_TIMELIMIT: 30
+    USE_MPI: YES
+
+benchmark cp2k 1 daint node elpa:
+  extends: .container-runner-daint-gh200
+  stage: benchmark
+  needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
+  timeout: 6h
+  image: ${CSCS_IMAGE_NAME}
+  before_script:
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
+  script:
+    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
+  variables:
+    SLURM_CPU_BIND: cores
+    SLURM_CPUS_PER_TASK: 3
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_MPI_TYPE: pmi2
+    SLURM_NTASKS: 72
+    SLURM_NTASKS_PER_NODE: 72
+    SLURM_TIMELIMIT: 30
+    USE_MPI: YES

ci/cscs_eiger_spack_psmp.yaml

@@ -12,16 +12,16 @@ variables:
   BUILDER: spack
   VERSION: psmp
   TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "ubuntu:24.04"
+  UBUNTU_IMAGE_NAME: "ubuntu:26.04"
   CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
   DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
 
 build deps eiger:
   extends: .container-builder-cscs-zen2
   stage: deps
-  timeout: 1h
+  timeout: 6h
   before_script:
-    - DEPS_IMAGE_TAG=`cat ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
@@ -31,18 +31,24 @@ build deps eiger:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "CP2K_VERSION",
-      "LOG_LINES"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    LOG_LINES: 200
+    FEATURE_FLAGS: "-ef openpmd -np 4"
+    NUM_PROCS: 64
+    KUBERNETES_CPU_REQUEST: 64
+    KUBERNETES_CPU_LIMIT: 64
+    KUBERNETES_MEMORY_REQUEST: 128Gi
+    KUBERNETES_MEMORY_LIMIT: 128Gi
 
 build cp2k eiger:
   extends: .container-builder-cscs-zen2
   stage: cp2k
   needs: ["build deps eiger"]
-  timeout: 1h
+  timeout: 6h
   before_script:
     - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
   after_script:
@@ -51,20 +57,27 @@ build cp2k eiger:
   variables:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
-      "DEPS_IMAGE"
+      "DEPS_IMAGE",
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
+    FEATURE_FLAGS: "-ef openpmd"
+    NUM_PROCS: 32
+    KUBERNETES_CPU_REQUEST: 32
+    KUBERNETES_CPU_LIMIT: 32
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k eiger:
   extends: .baremetal-runner-eiger-zen2
   stage: test
   needs: ["build cp2k eiger"]
-  timeout: 1h
+  timeout: 6h
   script:
     - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
+    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
   variables:
     SLURM_CONSTRAINT: mc
     SLURM_CPUS_PER_TASK: 4
@@ -73,36 +86,58 @@ test cp2k eiger:
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 8
     SLURM_NTASKS_PER_NODE: 8
-    SLURM_TIMELIMIT: 10
+    SLURM_TIMELIMIT: 15
     USE_MPI: YES
 
 regression test cp2k eiger:
   extends: .baremetal-runner-eiger-zen2
   stage: test
   needs: ["build cp2k eiger","test cp2k eiger"]
-  timeout: 1h
+  timeout: 6h
   script:
     - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true
+    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
   variables:
     SLURM_CONSTRAINT: mc
     SLURM_DEBUG: 1
     SLURM_HINT: nomultithread
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 128
-    SLURM_TIMELIMIT: 30
+    SLURM_TIMELIMIT: 60
     USE_MPI: YES
 
 benchmark cp2k 1 eiger node:
   extends: .container-runner-eiger-zen2
   stage: benchmark
   needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
-  timeout: 1h
+  timeout: 6h
   image: ${CSCS_IMAGE_NAME}
   before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
   script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-128_md.inp
+    - cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp
+  variables:
+    SLURM_CONSTRAINT: mc
+    SLURM_CPUS_PER_TASK: 1
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_MPI_TYPE: pmi2
+    SLURM_NTASKS: 128
+    SLURM_NTASKS_PER_NODE: 128
+    SLURM_TIMELIMIT: 30
+    USE_MPI: YES
+
+benchmark cp2k 1 eiger node elpa:
+  extends: .container-runner-eiger-zen2
+  stage: benchmark
+  needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 1 eiger node"]
+  timeout: 6h
+  image: ${CSCS_IMAGE_NAME}
+  before_script:
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+  script:
+    - cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp
   variables:
     SLURM_CONSTRAINT: mc
     SLURM_CPUS_PER_TASK: 1
@@ -119,10 +154,11 @@ benchmark cp2k 2 eiger nodes:
   extends: .container-runner-eiger-zen2
   stage: benchmark
   needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
-  timeout: 1h
+  timeout: 6h
   image: ${CSCS_IMAGE_NAME}
   before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
   script:
     - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
   variables:
@@ -137,4 +173,25 @@ benchmark cp2k 2 eiger nodes:
     SLURM_TIMELIMIT: 30
     USE_MPI: YES
 
-# EOF
+benchmark cp2k 2 eiger nodes elpa:
+  extends: .container-runner-eiger-zen2
+  stage: benchmark
+  needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 2 eiger nodes"]
+  timeout: 6h
+  image: ${CSCS_IMAGE_NAME}
+  before_script:
+    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
+    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
+  script:
+    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
+  variables:
+    SLURM_CONSTRAINT: mc
+    SLURM_CPUS_PER_TASK: 1
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 2
+    SLURM_MPI_TYPE: pmi2
+    SLURM_NTASKS: 256
+    SLURM_NTASKS_PER_NODE: 128
+    SLURM_TIMELIMIT: 30
+    USE_MPI: YES

ci/cscs_eiger_spack_ssmp.yaml

@@ -11,16 +11,16 @@ variables:
   BUILDER: spack
   VERSION: ssmp
   TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "ubuntu:24.04"
+  UBUNTU_IMAGE_NAME: "ubuntu:26.04"
   CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
   DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
 
 build deps eiger:
   extends: .container-builder-cscs-zen2
   stage: deps
-  timeout: 1h
+  timeout: 6h
   before_script:
-    - DEPS_IMAGE_TAG=`cat ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
+    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
     - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
     - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
   artifacts:
@@ -30,18 +30,24 @@ build deps eiger:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "CP2K_VERSION",
-      "LOG_LINES"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    LOG_LINES: 200
+    FEATURE_FLAGS: "-np 4"
+    NUM_PROCS: 64
+    KUBERNETES_CPU_REQUEST: 64
+    KUBERNETES_CPU_LIMIT: 64
+    KUBERNETES_MEMORY_REQUEST: 64Gi
+    KUBERNETES_MEMORY_LIMIT: 64Gi
 
 build cp2k eiger:
   extends: .container-builder-cscs-zen2
   stage: cp2k
   needs: ["build deps eiger"]
-  timeout: 1h
+  timeout: 6h
   before_script:
     - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
   after_script:
@@ -50,18 +56,24 @@ build cp2k eiger:
   variables:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
-      "DEPS_IMAGE"
+      "DEPS_IMAGE",
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
+    FEATURE_FLAGS: ""
+    NUM_PROCS: 32
+    KUBERNETES_CPU_REQUEST: 32
+    KUBERNETES_CPU_LIMIT: 32
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k eiger:
   extends: .baremetal-runner-eiger-zen2
   stage: test
   needs: ["build cp2k eiger"]
-  timeout: 1h
+  timeout: 6h
   script:
     - podman run --env OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
   variables:
@@ -72,22 +84,20 @@ test cp2k eiger:
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 1
     SLURM_NTASKS_PER_NODE: 1
-    SLURM_TIMELIMIT: 10
+    SLURM_TIMELIMIT: 15
 
 regression test cp2k eiger:
   extends: .baremetal-runner-eiger-zen2
   stage: test
   needs: ["build cp2k eiger","test cp2k eiger"]
-  timeout: 1h
+  timeout: 6h
   script:
     - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true
+    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
   variables:
     SLURM_CONSTRAINT: mc
     SLURM_DEBUG: 1
     SLURM_HINT: nomultithread
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 128
-    SLURM_TIMELIMIT: 30
-
-# EOF
+    SLURM_TIMELIMIT: 60

ci/docker/build_cp2k_spack.Dockerfile

@@ -3,118 +3,63 @@
 # A stand-alone build in this folder can be performed with:
 # podman build --build-arg DEPS_IMAGE=<image id> --shm-size=1g -f build_cp2k_spack.Dockerfile ../../
 #
-# Author: Matthias Krack
-#
-# Stage 2a: Build CP2K
+# Stage 2: Build CP2K
 
-ARG BASE_IMAGE="ubuntu:24.04"
-ARG DEPS_IMAGE=""
+ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04}
+ARG DEPS_IMAGE=${DEPS_IMAGE:-}
 
-FROM ${DEPS_IMAGE} AS build_cp2k
+FROM "${DEPS_IMAGE}" AS build_cp2k
 
-# Store build arguments from base image needed in next stage
-RUN echo "${CP2K_VERSION}" >/CP2K_VERSION
+# Setup CUDA environment
+ENV CUDA_HOME=/usr/local/cuda
+ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"
 
-# Build CP2K with CMake
+# Retrieve the number of available CPU cores
+ARG NUM_PROCS
+ENV NUM_PROCS=${NUM_PROCS:-32}
+
+ARG FEATURE_FLAGS
+ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
+
+# Build CP2K
 WORKDIR /opt/cp2k
-COPY ./CMakeLists.txt ./
-COPY ./benchmarks/CI ./benchmarks/CI
-COPY ./cmake ./cmake
-COPY ./data ./data
 COPY ./src ./src
-COPY ./tests ./tests
+COPY ./data ./data
 COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
 
-# Run CMake
-RUN /bin/bash -c -o pipefail "source ./cmake/cmake_cp2k.sh spack ${CP2K_VERSION}"
+RUN ./make_cp2k.sh -cray -cv ${CP2K_VERSION} -uc no -j${NUM_PROCS} ${FEATURE_FLAGS}
 
-# Compile CP2K
-ARG LOG_LINES
-ENV LOG_LINES=${LOG_LINES:-200}
-WORKDIR /opt/cp2k/build
-RUN /bin/bash -c -o pipefail " \
-    echo -e '\nCompiling CP2K ... \c'; \
-    if ninja --verbose &>ninja.log; then \
-      echo -e 'done\n'; \
-      echo -e 'Installing CP2K ... \c'; \
-      if ninja --verbose install &>install.log; then \
-        echo -e 'done\n'; \
-      else \
-        echo -e 'failed\n'; \
-        tail -n ${LOG_LINES} install.log; \
-      fi; \
-      cat cmake.log ninja.log install.log | gzip >build_cp2k.log.gz; \
-    else \
-      echo -e 'failed\n'; \
-      tail -n ${LOG_LINES} ninja.log; \
-      cat cmake.log ninja.log | gzip >build_cp2k.log.gz; \
-    fi"
+# Stage 3: Install CP2K
 
-# Stage 2b: Install CP2K
-FROM ${BASE_IMAGE} AS install_cp2k
+FROM "${BASE_IMAGE}" AS install_cp2k
 
-# Install required packages
 RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
-    g++ \
-    gcc \
-    gfortran \
-    hwloc \
-    libhwloc-dev \
-    python3 && rm -rf /var/lib/apt/lists/*
+    g++ gcc gfortran \
+    python3 \
+    && rm -rf /var/lib/apt/lists/*
 
-# Import build arguments from base image
-COPY --from=build_cp2k /CP2K_VERSION /
-
-# Install CP2K dependencies built with Spack
-WORKDIR /opt
-COPY --from=build_cp2k /opt/spack ./spack
-
-# Install CP2K binaries
 WORKDIR /opt/cp2k
-COPY --from=build_cp2k /opt/cp2k/bin ./bin
 
-# Install CP2K libraries
-COPY --from=build_cp2k /opt/cp2k/lib ./lib
+# Install CP2K dependencies built with spack
+COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
 
-# Install CP2K database files
-COPY --from=build_cp2k /opt/cp2k/share ./share
+# Install CP2K
+COPY --from=build_cp2k /opt/cp2k/install ./install
 
 # Install CP2K regression tests
-COPY --from=build_cp2k /opt/cp2k/tests ./tests
+COPY ./tests ./tests
 COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
 
 # Install CP2K/Quickstep CI benchmarks
-COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
+COPY ./benchmarks/CI ./benchmarks/CI
 
-# Import compressed build log file
-COPY --from=build_cp2k /opt/cp2k/build/build_cp2k.log.gz /opt/cp2k/build/build_cp2k.log.gz
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
 
-# Create links to CP2K binaries
-WORKDIR /opt/cp2k/bin
-RUN CP2K_VERSION=$(cat /CP2K_VERSION) && \
-    ln -sf cp2k.${CP2K_VERSION} cp2k && \
-    ln -sf cp2k.${CP2K_VERSION} cp2k.$(echo ${CP2K_VERSION} | sed "s/smp/opt/") && \
-    ln -sf cp2k.${CP2K_VERSION} cp2k_shell
-
-# Update library search path
-RUN echo "/opt/cp2k/lib\n/opt/spack/view/lib\n/opt/spack/view/lib/MiMiC\n$(dirname $(find /opt/spack ! -type l -name libtorch.so 2>/dev/null || true) 2>/dev/null || true)" >/etc/ld.so.conf.d/cp2k.conf && ldconfig
-
-# Create entrypoint script file
-RUN printf "#!/bin/bash\n\
-ulimit -c 0 -s unlimited\n\
-\
-export OMP_STACKSIZE=64M\n\
-export PATH=/opt/cp2k/bin:/opt/spack/view/bin:\${PATH}\n\
-exec \"\$@\"" \
->/opt/cp2k/bin/entrypoint.sh && chmod 755 /opt/cp2k/bin/entrypoint.sh
-
-# Create shortcut for regression test
-RUN printf "/opt/cp2k/tests/do_regtest.py \$* /opt/cp2k/bin $(cat /CP2K_VERSION)" \
->/opt/cp2k/bin/run_tests && chmod 755 /opt/cp2k/bin/run_tests
-
-# Define entrypoint
+# Create entrypoint and finalise container build
 WORKDIR /mnt
-ENTRYPOINT ["/opt/cp2k/bin/entrypoint.sh"]
-CMD ["cp2k", "--help"]
-
-# EOF
+ENTRYPOINT ["/opt/cp2k/install/bin/launch"]
+CMD ["cp2k", "--help", "--version"]

ci/docker/build_deps_spack.Dockerfile

@@ -3,88 +3,57 @@
 # A stand-alone build in this folder can be performed with:
 # podman build --shm-size=1g -f build_deps_spack.Dockerfile ../../
 #
-# Author: Matthias Krack
-#
 # Stage 1: Create a base image providing the dependencies for building a CP2K binary
 
-ARG BASE_IMAGE="ubuntu:24.04"
+ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04}
 
-FROM ${BASE_IMAGE} AS build_deps
+FROM "${BASE_IMAGE}" AS build_deps
 
 # Install packages required to build the CP2K dependencies with Spack
 RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     bzip2 \
     ca-certificates \
     cmake \
-    g++ \
-    gcc \
-    gfortran \
+    g++ gcc gfortran \
     git \
     gnupg \
-    hwloc \
-    libhwloc-dev \
     libssh-dev \
     libssl-dev \
     libtool \
     libtool-bin \
     lsb-release \
     make \
-    ninja-build \
     patch \
     pkgconf \
     python3 \
     python3-dev \
+    python3-pip \
+    python3-venv \
     unzip \
     wget \
     xxd \
     xz-utils \
-    zstd && rm -rf /var/lib/apt/lists/*
+    zstd \
+    && rm -rf /var/lib/apt/lists/*
+
+# Setup CUDA environment
+ENV CUDA_HOME=/usr/local/cuda
+ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"
 
 # Retrieve the number of available CPU cores
 ARG NUM_PROCS
 ENV NUM_PROCS=${NUM_PROCS:-32}
 
-# Install Spack and Spack packages
-WORKDIR /root/spack
-ARG SPACK_VERSION
-ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
-ARG SPACK_PACKAGES_VERSION
-ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
-ARG SPACK_REPO=https://github.com/spack/spack
-ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
-ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
-ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
-RUN mkdir -p ${SPACK_ROOT} \
-    && wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
-    && tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
-    && mkdir -p ${SPACK_PACKAGES_ROOT} \
-    && wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
-    && tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
-
-ENV PATH="${SPACK_ROOT}/bin:${PATH}"
-
-# Add Spack packages builtin repository
-RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
-
-# Find all compilers
-RUN spack compiler find
-
-# Find all external packages
-RUN spack external find --all --not-buildable
-
-# Copy Spack configuration and build recipes
 ARG CP2K_VERSION
 ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
-COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
-RUN sed -i -e "s/~xpmem/+xpmem/" cp2k_deps_${CP2K_VERSION}.yaml
-COPY ./tools/spack/cp2k_dev_repo ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
-RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
-RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
-    spack -e myenv repo list
 
-# Install CP2K dependencies via Spack
-RUN spack -e myenv concretize -f
-RUN spack -e myenv env depfile -o spack_makefile
-RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
+ARG FEATURE_FLAGS
+ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
 
-# EOF
+# Build CP2K dependencies
+WORKDIR /opt/cp2k
+COPY ./tools/spack ./tools/spack
+COPY ./tools/docker ./tools/docker
+COPY ./make_cp2k.sh .
+
+RUN ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -uc no -ue -j${NUM_PROCS} ${FEATURE_FLAGS}

cmake/CompilerConfiguration.cmake

@@ -5,8 +5,9 @@
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-set(CP2K_C_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;Clang;AppleClang")
-set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI")
+set(CP2K_C_COMPILER_LIST
+    "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC;Clang;AppleClang")
+set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC")
 
 if(NOT CMAKE_C_COMPILER_ID IN_LIST CP2K_C_COMPILER_LIST)
   message(
@@ -49,11 +50,28 @@ add_compile_options(
   "$<$<COMPILE_LANG_AND_ID:C,GNU>:-Wno-deprecated-declarations;-Wno-vla-parameter>"
 )
 
+# -- Apple Silicon + GCC: -march=native expands internally to -march=apple-m1
+# (invalid). Use -mcpu=native instead.
+set(_CP2K_GNU_NATIVE_TUNE "-march=native;-mtune=native")
+if(APPLE
+   AND CMAKE_SYSTEM_PROCESSOR STREQUAL "arm64"
+   AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
+        OR CMAKE_C_COMPILER_ID STREQUAL "GNU"
+        OR CMAKE_CXX_COMPILER_ID STREQUAL "GNU"))
+  set(_CP2K_GNU_NATIVE_TUNE "-mcpu=native")
+endif()
+if(APPLE)
+  add_definitions(-D__MACOSX)
+endif()
+if(APPLE OR BSD)
+  add_definitions(-D__NO_STATM_ACCESS)
+endif()
+
 # Release
 add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
 )
 
 # Generic
@@ -64,19 +82,27 @@ add_compile_options(
 )
 
 # Debug
+
+# TODO: Replace deprecated MASTER constructs with MASKED (only available since
+# GCC 12) and remove "-Wno-error=deprecated-openmp" once GCC 11 support is
+# dropped.
 add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;-march=native;-mtune=native>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;-march=native;-mtune=native>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;-march=native;-mtune=native;-Wall;-Wextra;-Werror>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE};-Wall;-Wextra;-Werror>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>,$<VERSION_GREATER_EQUAL:$<C_COMPILER_VERSION>,16>>:-Wno-error=deprecated-openmp>"
 )
+# FIXME: GCC 16 diagnoses legacy character-length mismatches that were not
+# reported by earlier GCC versions. Restore "-Werror=character-truncation" after
+# auditing and resolving them.
 add_compile_options(
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak;-Werror=realloc-lhs>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fcheck=all,no-array-temps;-finline-matmul-limit=0>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-ffpe-trap=invalid,zero,overflow>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-finit-derived;-finit-real=snan;-finit-integer=-42>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=character-truncation;-Werror=intrinsic-shadow>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=intrinsics-std;-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=intrinsics-std;-Werror=intrinsic-shadow>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=unused-dummy-argument;-Werror=unused-parameter>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=unused-label;-Werror=conversion;-Werror=zerotrip>"
@@ -89,7 +115,7 @@ add_link_options(
 
 # Conventions
 add_compile_options(
-  "$<$<CONFIG:CONVENTIONS>:-O1;-march=native;-mtune=native>"
+  "$<$<CONFIG:CONVENTIONS>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
   "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wno-pedantic;-Wall;-Wextra;-Wsurprising>"
   "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Warray-temporaries;-Wconversion-extra;-Wimplicit-interface>"
   "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wimplicit-procedure;-Wreal-q-constant;-Walign-commons>"
@@ -101,23 +127,46 @@ add_compile_options(
 
 # Coverage
 add_compile_options(
-  "$<$<CONFIG:COVERAGE>:-coverage;-fkeep-static-functions;-O1;-march=native;-mtune=native>"
+  "$<$<CONFIG:COVERAGE>:-coverage;-fkeep-static-functions;-O1;${_CP2K_GNU_NATIVE_TUNE}>"
 )
 add_compile_definitions("$<$<CONFIG:COVERAGE>:__NO_ABORT>")
 
 # Address Sanitizer
 add_compile_options(
-  "$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;-march=native;-mtune=native;-funroll-loops>"
+  "$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
 )
 add_link_options("$<$<CONFIG:ASAN>:-fsanitize=address>")
 
+# =========================== Intel oneAPI Compilers ===========================
+
+# Baseline
+add_compile_options(
+  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel,IntelLLVM>:-g;-traceback>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free;-stand;f08;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-fp-model;consistent;-fpscomp;logicals>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-free;-stand;f08;-fpp;-qopenmp;-D__MAX_CONTR=4>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-fp-model;consistent;-fpscomp;logicals>"
+)
+
+# Release
+add_compile_options(
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O3;-xHOST>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-xHOST>")
+
+# Debug
+add_compile_options(
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O0;-debug>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O0;-debug>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O0;-g>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O0;-g>")
+
 # =============================== Other Compilers ==============================
 
 # Baseline
 add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free;-stand f18;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-free;-fpp;-qopenmp;-D__MAX_CONTR=4>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,PGI>:-Mfreeform;-Mextend;-Mallocatable=03>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>:-Mfreeform;-Mextend;-Mallocatable=03>"
   "$<$<COMPILE_LANG_AND_ID:Fortran,NAG>:-f2008;-free;-Warn=reallocation;-Warn=subnormal>"
   "$<$<COMPILE_LANG_AND_ID:Fortran,Cray>:-f;free;-M3105;-ME7212;-hnoacc;-M1234>"
 )
@@ -126,15 +175,12 @@ add_compile_options(
 
 # Release
 add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,PGI>>:-fast>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O3;-g;-D__HAS_IEEE_EXCEPTIONS>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-g;-D__HAS_IEEE_EXCEPTIONS>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>>:-fast>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-O2;-G2>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-gline>")
 add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI>>:-fast>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O3;-g>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-g>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Cray>>:-O3>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,NAG>>:-gline>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Clang>>:-O3;-funroll-loops>"
@@ -144,14 +190,11 @@ add_compile_options(
 
 # Debug
 add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,PGI>>:-g>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-debug>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O2;-debug>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>>:-g>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-G2>")
 add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,PGI>>:-fast>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O2;-g>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O2;-g>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Cray>>:-G2>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,NAG>>:-g;-C>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Clang>>:-O1;-g;-fno-omit-frame-pointer>"
@@ -160,11 +203,13 @@ add_compile_options(
 
 # =================================== Tweaks ===================================
 # Workaround https://gitlab.kitware.com/cmake/cmake/-/issues/27231
-get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
-set_target_properties(
-  MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
-                              "$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
-unset(opts)
+if(TARGET MPI::MPI_Fortran)
+  get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
+  set_target_properties(
+    MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
+                                "$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
+  unset(opts)
+endif()
 
 if(CMAKE_C_COMPILER_ID STREQUAL "AppleClang")
   set(CMAKE_Fortran_MODOUT_FLAG "-ef") # override to get lower-case module file
@@ -187,3 +232,10 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Cray" AND CMAKE_C_COMPILER_VERSION
   list(FILTER CMAKE_C_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
   list(FILTER CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
 endif()
+
+# Suppress GFortran runtime warnings when LIBXS provides the wrapper
+if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
+   AND CP2K_USE_LIBXS
+   AND NOT APPLE)
+  add_link_options("-Wl,--wrap=_gfortran_runtime_warning_at")
+endif()

cmake/GenerateCp2kBuildInfo.cmake

@@ -0,0 +1,44 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+if(NOT DEFINED OUTPUT_FILE)
+  message(FATAL_ERROR "OUTPUT_FILE is not defined")
+endif()
+
+if(NOT DEFINED SOURCE_DIR)
+  set(SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/..")
+endif()
+
+string(TIMESTAMP CP2K_BUILD_TIMESTAMP "%Y-%m-%d %H:%M:%S")
+
+# Get the latest abbreviated commit hash of the working branch. As a fall back,
+# e.g. in a container without a .git directory, try reading a file named
+# "REVISION". Running this here (rather than once at configure time) means a new
+# commit is picked up on the next build, without having to re-run cmake.
+execute_process(
+  COMMAND bash -c "git log -1 --format=%h || cat REVISION"
+  WORKING_DIRECTORY "${SOURCE_DIR}"
+  ERROR_QUIET
+  OUTPUT_VARIABLE CP2K_GIT_HASH
+  OUTPUT_STRIP_TRAILING_WHITESPACE)
+if(NOT CP2K_GIT_HASH)
+  set(CP2K_GIT_HASH "unknown")
+endif()
+
+set(CP2K_BUILD_INFO_CONTENT
+    "#define __COMPILE_DATE \"${CP2K_BUILD_TIMESTAMP}\"\n#define __COMPILE_REVISION \"${CP2K_GIT_HASH}\"\n"
+)
+
+if(EXISTS "${OUTPUT_FILE}")
+  file(READ "${OUTPUT_FILE}" CP2K_OLD_BUILD_INFO_CONTENT)
+else()
+  set(CP2K_OLD_BUILD_INFO_CONTENT "")
+endif()
+
+if(NOT CP2K_BUILD_INFO_CONTENT STREQUAL CP2K_OLD_BUILD_INFO_CONTENT)
+  file(WRITE "${OUTPUT_FILE}" "${CP2K_BUILD_INFO_CONTENT}")
+endif()

cmake/cp2kConfig.cmake.in

@@ -5,7 +5,10 @@
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-cmake_minimum_required(VERSION 3.22)
+if(CMAKE_VERSION VERSION_LESS "3.24")
+  message(FATAL_ERROR "CP2K requires CMake 3.24 or newer.")
+endif()
+
 include(CMakeFindDependencyMacro)
 
 if(NOT TARGET cp2k::cp2k)
@@ -14,10 +17,11 @@ if(NOT TARGET cp2k::cp2k)
 
   # Store CXX compiler id used in MKL package
   set(CP2K_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@)
-  if(NOT ${CMAKE_CXX_COMPILER_ID})
+  if(NOT CMAKE_CXX_COMPILER_ID)
     set(CMAKE_CXX_COMPILER_ID ${CP2K_CXX_COMPILER_ID})
   endif()
 
+  # Define LAPACK and BLAS TARGETS
   set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@)
   set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@)
   set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
@@ -26,9 +30,9 @@ if(NOT TARGET cp2k::cp2k)
   set(CP2K_CONFIG_PACKAGE ON)
   find_dependency(Lapack REQUIRED)
 
-  # Define LAPACK and BLAS TARGETS
-
-  if(@CP2K_USE_MPI@)
+  set(CP2K_USE_MPI @CP2K_USE_MPI@)
+  if(CP2K_USE_MPI)
+    find_dependency(MPI REQUIRED)
     find_dependency(SCALAPACK REQUIRED)
   endif()
   unset(CP2K_CONFIG_PACKAGE)
@@ -37,97 +41,172 @@ if(NOT TARGET cp2k::cp2k)
 
   find_dependency(DBCSR 2.8 REQUIRED)
 
-  if(@CP2K_USE_LIBXSMM@)
-    find_dependency(LibXSMM REQUIRED)
+  set(CP2K_USE_LIBXS @CP2K_USE_LIBXS@)
+  set(CP2K_USE_LIBXSMM @CP2K_USE_LIBXSMM@)
+  if(CP2K_USE_LIBXS)
+    find_dependency(libxs REQUIRED)
+    if(CP2K_USE_LIBXSMM)
+      find_dependency(libxsmm REQUIRED)
+    endif()
   endif()
 
-  if(@CP2K_USE_HIP@)
+  set(CP2K_USE_OPENCL @CP2K_USE_OPENCL@)
+  if(CP2K_USE_OPENCL)
+    find_dependency(OpenCL REQUIRED)
+    find_dependency(libxstream REQUIRED)
+  endif()
+
+  set(CP2K_USE_HIP @CP2K_USE_HIP@)
+  if(CP2K_USE_HIP)
     # Find HIP
     find_dependency(hipfft REQUIRED IMPORTED CONFIG)
     find_dependency(hipblas REQUIRED IMPORTED CONFIG)
   endif()
 
-  if(@CP2K_USE_CUDA@)
+  set(CP2K_USE_CUDA @CP2K_USE_CUDA@)
+  if(CP2K_USE_CUDA)
     find_dependency(CUDAToolkit REQUIRED)
   endif()
-  if(@CP2K_USE_ELPA@)
+  set(CP2K_USE_ELPA @CP2K_USE_ELPA@)
+  if(CP2K_USE_ELPA)
     find_dependency(Elpa REQUIRED)
   endif()
 
-  if(@CP2K_USE_DLAF@)
-    find_dependency(DLAF REQUIRED)
+  set(CP2K_USE_DLAF @CP2K_USE_DLAF@)
+  if(CP2K_USE_DLAF)
+    find_dependency(DLAFFortran 0.4.0 REQUIRED)
   endif()
 
-  if(@CP2K_USE_LIBXC@)
-    find_dependency(LibXC 7 REQUIRED CONFIG)
+  set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@)
+  if(CP2K_USE_LIBXC)
+    find_dependency(Libxc 7 REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_COSMA@)
+  set(CP2K_USE_GAUXC @CP2K_USE_GAUXC@)
+  if(CP2K_USE_GAUXC)
+    find_dependency(gauxc REQUIRED CONFIG)
+  endif()
+
+  set(CP2K_USE_COSMA @CP2K_USE_COSMA@)
+  if(CP2K_USE_COSMA)
     find_dependency(cosma REQUIRED)
+    if(NOT TARGET cp2k::cosma)
+      add_library(cp2k::cosma INTERFACE IMPORTED)
+      target_link_libraries(cp2k::cosma INTERFACE cosma::cosma_prefixed_pxgemm
+                                                  cosma::cosma)
+    endif()
   endif()
 
-  if(@CP2K_USE_MPI@)
-    find_dependency(MPI REQUIRED)
-  endif()
-
-  if(@CP2K_USE_FFTW3@)
+  set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@)
+  if(CP2K_USE_FFTW3)
     find_dependency(Fftw REQUIRED)
   endif()
 
-  if(@CP2K_USE_LIBINT2@)
+  set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@)
+  if(CP2K_USE_LIBINT2)
     find_dependency(Libint2 REQUIRED)
   endif()
 
-  if(@CP2K_USE_SPGLIB@)
-    find_dependency(LibSPG REQUIRED)
+  set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@)
+  if(CP2K_USE_LIBFCI)
+    find_dependency(libfci REQUIRED)
   endif()
 
-  if(@CP2K_USE_SPLA@)
-    find_dependency(SPLA REQUIRED)
+  set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@)
+  if(CP2K_USE_SPGLIB)
+    find_dependency(Spglib REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_SIRIUS@)
-    find_dependency(sirius REQUIRED)
+  set(CP2K_USE_SPLA @CP2K_USE_SPLA@)
+  if(CP2K_USE_SPLA)
+    find_dependency(SPLA REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_PLUMED@)
+  set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@)
+  if(CP2K_USE_SIRIUS)
+    find_dependency(sirius 7.7.0 REQUIRED)
+  endif()
+
+  set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@)
+  if(CP2K_USE_PLUMED)
     find_dependency(Plumed REQUIRED)
   endif()
 
-  if(@CP2K_USE_LIBTORCH@)
+  set(CP2K_USE_LIBTORCH @CP2K_USE_LIBTORCH@)
+  if(CP2K_USE_LIBTORCH)
     find_dependency(Torch REQUIRED)
   endif()
 
-  if(@CP2K_USE_HDF5@)
+  set(CP2K_USE_HDF5 @CP2K_USE_HDF5@)
+  if(CP2K_USE_HDF5)
     find_dependency(HDF5 REQUIRED COMPONENTS C Fortran)
   endif()
 
-  if(@CP2K_USE_DFTD4@)
+  set(CP2K_USE_DFTD4 @CP2K_USE_DFTD4@)
+  if(CP2K_USE_DFTD4)
     find_dependency(dftd4 REQUIRED)
   endif()
 
-  if(@CP2K_USE_DEEPMD@)
-    find_dependency(DeepMD REQUIRED)
+  set(CP2K_USE_DEEPMD @CP2K_USE_DEEPMD@)
+  if(CP2K_USE_DEEPMD)
+    find_dependency(DeePMD REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_PEXSI@)
-    find_dependency(PEXSI REQUIRED)
+  set(CP2K_USE_PEXSI @CP2K_USE_PEXSI@)
+  if(CP2K_USE_PEXSI)
+    find_dependency(PEXSI REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_ACE@)
-    find_dependency(ACE REQUIRED)
+  set(CP2K_USE_ACE @CP2K_USE_ACE@)
+  if(CP2K_USE_ACE)
+    find_dependency(pace REQUIRED)
   endif()
 
-  if(@CP2K_USE_LIBSMEAGOL@)
+  set(CP2K_USE_LIBSMEAGOL @CP2K_USE_LIBSMEAGOL@)
+  if(CP2K_USE_LIBSMEAGOL)
     find_dependency(libsmeagol REQUIRED)
   endif()
 
-  if(@CP2K_USE_VORI@)
+  set(CP2K_USE_MIMIC @CP2K_USE_MIMIC@)
+  if(CP2K_USE_MIMIC)
+    find_dependency(MiMiC REQUIRED)
+  endif()
+
+  set(CP2K_USE_OPENPMD @CP2K_USE_OPENPMD@)
+  if(CP2K_USE_OPENPMD)
+    find_dependency(openPMD 0.16.1 REQUIRED)
+  endif()
+
+  set(CP2K_USE_VORI @CP2K_USE_VORI@)
+  if(CP2K_USE_VORI)
     find_dependency(LibVORI REQUIRED)
   endif()
 
-  if(@CP2K_USE_GREENX@)
-    find_dependency(greenX REQUIRED)
+  set(CP2K_USE_GREENX @CP2K_USE_GREENX@)
+  if(CP2K_USE_GREENX)
+    find_dependency(greenX REQUIRED CONFIG)
+    if(NOT TARGET cp2k::greenx)
+      add_library(cp2k::greenx INTERFACE IMPORTED)
+      target_link_libraries(cp2k::greenx INTERFACE greenX::GXCommon
+                                                   greenX::LibGXAC
+                                                   greenX::LibGXMiniMax)
+    endif()
+  endif()
+
+  set(CP2K_USE_TBLITE @CP2K_USE_TBLITE@)
+  if(CP2K_USE_TBLITE)
+    find_dependency(tblite REQUIRED)
+    if(NOT TARGET cp2k::tblite)
+      add_library(cp2k::tblite INTERFACE IMPORTED)
+      target_link_libraries(
+        cp2k::tblite INTERFACE tblite::tblite mctc-lib::mctc-lib dftd4::dftd4
+                               toml-f::toml-f s-dftd3::s-dftd3)
+    endif()
+  endif()
+
+  set(CP2K_USE_TREXIO @CP2K_USE_TREXIO@)
+  if(CP2K_USE_TREXIO)
+    find_dependency(TrexIO REQUIRED)
   endif()
 
   include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")

cmake/fypp-sources.cmake

@@ -20,25 +20,10 @@ else()
   message(STATUS "FYPP preprocessor found.")
 endif()
 
-if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-   AND (CMAKE_GENERATOR STREQUAL "Ninja")
-   AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+# https://gitlab.kitware.com/cmake/cmake/issues/18188
+if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_VERSION
+                                                   VERSION_GREATER_EQUAL 3.16))
   set(fypp_flags --line-numbering --line-marker-format=gfortran5)
-elseif(CMAKE_BUILD_TYPE MATCHES COVERAGE)
-  message(
-    WARNING
-      "Coverage build requested but your environment does not support Line Control directives in Fypp"
-  )
-  message(
-    WARNING
-      "You need CMake 3.16+, Ninja (CMake-patched) and gfortran 5+ for this to work!"
-  )
-  # otherwise the referenced lines in the Coverage report point to either the
-  # original (unexpanded files) or to the Fypped sources which may then not be
-  # picked up by the postprocessing tools. CMake 3.16+ and Ninja are needed
-  # since older CMake (or CMake with make) are unable to parse Line Control
-  # directives within line-continued USE stmts, see
-  # https://gitlab.kitware.com/cmake/cmake/issues/18188
 endif()
 
 function(ADD_FYPP_SOURCES OUTVAR)

cmake/modules/FindACE.cmake

@@ -1,37 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-cp2k_set_default_paths(ACE "ace")
-
-cp2k_include_dirs(
-  ACE "ace/ace_couplings.h;ace-evaluator/ace_types.h;yaml-cpp/yaml.h")
-cp2k_find_libraries(ACE "pace")
-cp2k_find_libraries(ACE_YAML "yaml-cpp-pace")
-cp2k_find_libraries(ACE_CNPY "cnpy")
-
-find_package_handle_standard_args(
-  ACE DEFAULT_MSG CP2K_ACE_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES
-  CP2K_ACE_INCLUDE_DIRS CP2K_ACE_YAML_LINK_LIBRARIES)
-
-if(CP2K_ACE_FOUND)
-  if(NOT TARGET cp2k::ACE)
-    add_library(cp2k::ACE INTERFACE IMPORTED)
-  endif()
-  set_target_properties(
-    cp2k::ACE
-    PROPERTIES
-      INTERFACE_INCLUDE_DIRECTORIES "${CP2K_ACE_INCLUDE_DIRS}"
-      INTERFACE_LINK_LIBRARIES
-      "${CP2K_ACE_LINK_LIBRARIES};${CP2K_ACE_YAML_LINK_LIBRARIES};${CP2K_ACE_CNPY_LINK_LIBRARIES}"
-  )
-endif()
-
-mark_as_advanced(CP2K_ACE_FOUND CP2K_ACE_INCLUDE_DIRS CP2K_ACE_LINK_LIBRARIES
-                 CP2K_ACE_YAML_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES)

cmake/modules/FindArmpl.cmake

@@ -53,7 +53,7 @@ find_package_handle_standard_args(
     CP2K_ARMPL_ILP64_MP_LINK_LIBRARIES)
 
 # add target to link against
-if(NOT TARGET Armpl::armpl)
+if(NOT TARGET cp2k::BLAS::Armpl::armpl)
   add_library(cp2k::BLAS::Armpl::armpl INTERFACE IMPORTED)
   # now define an alias to the target library
   add_library(cp2k::BLAS::Armpl::blas ALIAS cp2k::BLAS::Armpl::armpl)

cmake/modules/FindAtlas.cmake

@@ -15,13 +15,13 @@ include(cp2k_utils)
 cp2k_set_default_paths(ATLAS "Atlas")
 
 cp2k_find_libraries(ATLAS "atlas")
-cp2k_include_dirs(FFTW3 "cblas.h atlas/cblas.h")
+cp2k_include_dirs(ATLAS "cblas.h atlas/cblas.h")
 # check if found
 find_package_handle_standard_args(Atlas REQUIRED_VARS CP2K_ATLAS_INCLUDE_DIRS
                                                       CP2K_ATLAS_LINK_LIBRARIES)
 
 # add target to link against
-if(CP2K_ATLAS_FOUND AND NOT TARGET CP2K_ATLAS::atlas)
+if(CP2K_ATLAS_FOUND)
   if(NOT TARGET cp2k::BLAS::ATLAS::atlas)
     add_library(cp2k::BLAS::ATLAS::atlas INTERFACE IMPORTED)
   endif()

cmake/modules/FindBlas.cmake

@@ -37,8 +37,16 @@ if(NOT CP2K_CONFIG_PACKAGE)
       # cmake-format: sortable
       "sequential" "thread" "gnu-thread" "intel-thread" "tbb-thread" "openmp")
 
+  if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" OR CMAKE_C_COMPILER_ID STREQUAL
+                                                 "GNU")
+    set(_cp2k_blas_threading_default "gnu-thread")
+  elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel|IntelLLVM")
+    set(_cp2k_blas_threading_default "intel-thread")
+  else()
+    set(_cp2k_blas_threading_default "openmp")
+  endif()
   set(CP2K_BLAS_THREADING
-      "sequential"
+      "${_cp2k_blas_threading_default}"
       CACHE STRING "threaded blas library")
   set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS
                                                   ${CP2K_BLAS_THREAD_LIST})
@@ -124,7 +132,8 @@ list(FILTER CP2K_BLAS_LINK_LIBRARIES EXCLUDE REGEX "^$")
 # might require this information though
 
 find_package_handle_standard_args(
-  Blas REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
+  ${CMAKE_FIND_PACKAGE_NAME} REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES
+                                           CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
 
 if(NOT TARGET cp2k::BLAS::blas)
   add_library(cp2k::BLAS::blas INTERFACE IMPORTED)
@@ -133,6 +142,17 @@ endif()
 set_target_properties(cp2k::BLAS::blas PROPERTIES INTERFACE_LINK_LIBRARIES
                                                   "${CP2K_BLAS_LINK_LIBRARIES}")
 
+# Compatibility: many external packages expect BLAS::BLAS
+if(NOT TARGET BLAS::BLAS)
+  add_library(BLAS::BLAS INTERFACE IMPORTED)
+  set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_LINK_LIBRARIES
+                                          "${CP2K_BLAS_LINK_LIBRARIES}")
+  if(CP2K_BLAS_INCLUDE_DIRS)
+    set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_INCLUDE_DIRECTORIES
+                                            "${CP2K_BLAS_INCLUDE_DIRS}")
+  endif()
+endif()
+
 if(CP2K_BLAS_INCLUDE_DIRS)
   set_target_properties(
     cp2k::BLAS::blas PROPERTIES INTERFACE_INCLUDE_DIRECTORIES

cmake/modules/FindBlis.cmake

@@ -16,7 +16,7 @@ include(cp2k_utils)
 cp2k_set_default_paths(BLIS "BLIS")
 
 if(DEFINED AOCL_ROOT)
-  list(CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
+  list(APPEND CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
 endif()
 
 # one day blis will have a pkg-config file
@@ -46,7 +46,7 @@ endif()
 if(CP2K_BLIS_FOUND)
   if(NOT TARGET cp2k::BLAS::Blis::blis)
     add_library(cp2k::BLAS::Blis::blis INTERFACE IMPORTED)
-    add_library(cp2k::BLAS::Blis::blas alias cp2k::BLAS::Blis::blis)
+    add_library(cp2k::BLAS::Blis::blas ALIAS cp2k::BLAS::Blis::blis)
   endif()
 
   set_property(TARGET cp2k::BLAS::Blis::blis

cmake/modules/FindCal.cmake

@@ -20,14 +20,16 @@ cp2k_include_dirs(CAL "cal.h")
 find_package_handle_standard_args(Cal DEFAULT_MSG CP2K_CAL_LINK_LIBRARIES
                                   CP2K_CAL_INCLUDE_DIRS)
 
-if(CP2K_CAL_FOUND AND NOT TARGET cp2k::CAL::cal)
+if(NOT CP2K_CAL_FOUND)
+  message(FATAL_ERROR "Cal required by CuSolverMP")
+endif()
+
+if(NOT TARGET cp2k::CAL::cal)
   add_library(cp2k::CAL::cal INTERFACE IMPORTED)
   set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_LINK_LIBRARIES
                                                   "${CP2K_CAL_LINK_LIBRARIES}")
   set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
                                                   "${CP2K_CAL_INCLUDE_DIRS}")
-else()
-  message(FATAL_ERROR "Cal required by CuSolverMP")
 endif()
 
 mark_as_advanced(CP2K_CAL_LINK_LIBRARIES)

cmake/modules/FindCuSolverMP.cmake

@@ -13,29 +13,67 @@ include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
 find_package(ucc REQUIRED)
-find_package(Cal REQUIRED)
 
+# First, find CuSolverMP library and headers
 cp2k_set_default_paths(CUSOLVER_MP "CUSOLVER_MP")
-
 cp2k_find_libraries(CUSOLVER_MP "cusolverMp")
 cp2k_include_dirs(CUSOLVER_MP "cusolverMp.h")
 
+# CuSolverMP 0.7+ uses NCCL for communication, older versions use Cal. We need
+# to detect the version to require the correct communication library.
+if(CP2K_CUSOLVER_MP_INCLUDE_DIRS)
+  file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_major_line
+       REGEX "^#define CUSOLVERMP_VER_MAJOR")
+  file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_minor_line
+       REGEX "^#define CUSOLVERMP_VER_MINOR")
+
+  string(REGEX MATCH "[0-9]+" _ver_major "${_ver_major_line}")
+  string(REGEX MATCH "[0-9]+" _ver_minor "${_ver_minor_line}")
+
+  if(_ver_major STREQUAL "" OR _ver_minor STREQUAL "")
+    message(FATAL_ERROR "Could not determine CuSolverMP version from header")
+  endif()
+
+  message(STATUS "Found CuSolverMP version: ${_ver_major}.${_ver_minor}")
+
+  # CuSolverMP 0.7+ uses NCCL, older versions use Cal
+  if(_ver_major GREATER 0 OR _ver_minor GREATER_EQUAL 7)
+    find_package(Nccl REQUIRED)
+    set(CP2K_CUSOLVERMP_USE_NCCL
+        ON
+        CACHE BOOL "CuSolverMP uses NCCL for communication")
+  else()
+    find_package(Cal REQUIRED)
+    set(CP2K_CUSOLVERMP_USE_NCCL
+        OFF
+        CACHE BOOL "CuSolverMP uses Cal for communication")
+  endif()
+endif()
+
 find_package_handle_standard_args(
   CuSolverMP DEFAULT_MSG CP2K_CUSOLVER_MP_LINK_LIBRARIES
   CP2K_CUSOLVER_MP_INCLUDE_DIRS)
 
-if(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
+if(NOT CP2K_CUSOLVER_MP_FOUND)
+  message(FATAL_ERROR "CuSolverMP requested, but not found")
+endif()
+
+if(NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
   add_library(cp2k::CUSOLVER_MP::cusolver_mp INTERFACE IMPORTED)
+
+  if(CP2K_CUSOLVERMP_USE_NCCL)
+    set(_comm_lib "cp2k::NCCL::nccl")
+  else()
+    set(_comm_lib "cp2k::CAL::cal")
+  endif()
+
   set_target_properties(
     cp2k::CUSOLVER_MP::cusolver_mp
-    PROPERTIES
-      INTERFACE_LINK_LIBRARIES
-      "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};cp2k::CAL::cal;cp2k::UCC::ucc")
+    PROPERTIES INTERFACE_LINK_LIBRARIES
+               "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};${_comm_lib};cp2k::UCC::ucc")
   set_target_properties(
     cp2k::CUSOLVER_MP::cusolver_mp
     PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}")
-else()
-  message(FATAL_ERROR "CuSolverMP requested, but not found")
 endif()
 
 mark_as_advanced(CP2K_CUSOLVER_MP_LINK_LIBRARIES)

cmake/modules/FindFftw.cmake

@@ -91,7 +91,7 @@ foreach(lib_name "fftw3" "fftw3l" "fftw3q" "fftw3f")
   endif()
 endforeach()
 
-set(CP2K_FFTW3_FOUND ON)
+set(CP2K_FFTW3_FOUND ${Fftw_FOUND})
 mark_as_advanced(
   CP2K_FFTW3_FOUND
   CP2K_FFTW3_ROOT

cmake/modules/FindFlexiBLAS.cmake

@@ -35,10 +35,6 @@ find_package_handle_standard_args(
   FlexiBLAS DEFAULT_MSG CP2K_FLEXIBLAS_INCLUDE_DIRS
   CP2K_FLEXIBLAS_LINK_LIBRARIES)
 
-if(NOT CP2K_FLEXIBLAS_FOUND)
-  set(CP2K_BLAS_VENDOR "FlexiBLAS")
-endif()
-
 if(CP2K_FLEXIBLAS_FOUND)
   if(NOT TARGET cp2k::BLAS::FlexiBLAS::flexiblas)
     add_library(cp2k::BLAS::FlexiBLAS::flexiblas INTERFACE IMPORTED)

cmake/modules/FindLapack.cmake

@@ -42,20 +42,25 @@ if(NOT CP2K_CONFIG_PACKAGE)
           CP2K_LAPACK_LINK_LIBRARIES
           NAMES "lapack" "lapack64"
           PATH_SUFFIXES "openblas" "openblas64" "openblas-pthread"
-                        "openblas-openmp" "lib" "lib64"
-          NO_DEFAULT_PATH)
+                        "openblas-openmp" "lib" "lib64")
       endif()
     endif()
   endif()
 endif()
+
 # check if found
-find_package_handle_standard_args(Lapack
+find_package_handle_standard_args(${CMAKE_FIND_PACKAGE_NAME}
                                   REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES)
 
 if(NOT TARGET cp2k::LAPACK::lapack)
   add_library(cp2k::LAPACK::lapack INTERFACE IMPORTED)
   add_library(cp2k::LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
 endif()
+# Compatibility: some external packages (e.g. tblite/multicharge) expect
+# LAPACK::LAPACK
+if(NOT TARGET LAPACK::LAPACK)
+  add_library(LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
+endif()
 
 set_property(TARGET cp2k::LAPACK::lapack PROPERTY INTERFACE_LINK_LIBRARIES
                                                   ${CP2K_LAPACK_LINK_LIBRARIES})

cmake/modules/FindLibFCI.cmake

@@ -0,0 +1,37 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+
+cp2k_set_default_paths(LIBFCI "LibFCI")
+cp2k_find_libraries(LIBFCI "fci")
+
+if(CP2K_LIBFCI_INCLUDE_DIRS)
+  find_package_handle_standard_args(
+    LibFCI DEFAULT_MSG CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_INCLUDE_DIRS)
+else()
+  find_package_handle_standard_args(LibFCI DEFAULT_MSG
+                                    CP2K_LIBFCI_LINK_LIBRARIES)
+endif()
+
+if(LibFCI_FOUND)
+  if(NOT TARGET libfci::fci)
+    add_library(libfci::fci INTERFACE IMPORTED)
+    set_target_properties(
+      libfci::fci PROPERTIES INTERFACE_LINK_LIBRARIES
+                             "${CP2K_LIBFCI_LINK_LIBRARIES}")
+    if(CP2K_LIBFCI_INCLUDE_DIRS)
+      set_target_properties(
+        libfci::fci PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                               "${CP2K_LIBFCI_INCLUDE_DIRS}")
+    endif()
+  endif()
+endif()
+
+mark_as_advanced(CP2K_LIBFCI_ROOT CP2K_LIBFCI_INCLUDE_DIRS
+                 CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_LIBRARIES)

cmake/modules/FindLibGint.cmake

@@ -0,0 +1,39 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+# Copyright (c) 2025- ETH Zurich
+#
+# author: Marcello Puligheddu, Sergey Chulkov
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+
+cp2k_find_libraries(LIBGINT "cp2kGint")
+cp2k_include_dirs(LIBGINT "libgint.mod")
+
+if(CP2K_LIBGINT_INCLUDE_DIRS)
+  find_package_handle_standard_args(
+    LibGint DEFAULT_MSG CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_INCLUDE_DIRS)
+else()
+  find_package_handle_standard_args(LibGint DEFAULT_MSG
+                                    CP2K_LIBGINT_LINK_LIBRARIES)
+endif()
+
+if(NOT TARGET cp2k::LibGint::libGint)
+  add_library(cp2k::LibGint::libGint INTERFACE IMPORTED)
+  set_target_properties(
+    cp2k::LibGint::libGint PROPERTIES INTERFACE_LINK_LIBRARIES
+                                      "${CP2K_LIBGINT_LINK_LIBRARIES}")
+  if(CP2K_LIBGINT_INCLUDE_DIRS)
+    set_target_properties(
+      cp2k::LibGint::libGint PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                        "${CP2K_LIBGINT_INCLUDE_DIRS}")
+  endif()
+endif()
+
+mark_as_advanced(CP2K_LIBGINT_ROOT CP2K_LIBGINT_INCLUDE_DIRS
+                 CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_LIBRARIES)

cmake/modules/FindLibVORI.cmake

@@ -23,15 +23,17 @@ else()
                                     CP2K_LIBVORI_LINK_LIBRARIES)
 endif()
 
-if(NOT TARGET cp2k::VORI::vori)
-  add_library(cp2k::VORI::vori INTERFACE IMPORTED)
-  set_target_properties(
-    cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
-                                "${CP2K_LIBVORI_LINK_LIBRARIES}")
-  if(CP2K_LIBVORI_INCLUDE_DIRS)
+if(CP2K_LIBVORI_FOUND)
+  if(NOT TARGET cp2k::VORI::vori)
+    add_library(cp2k::VORI::vori INTERFACE IMPORTED)
     set_target_properties(
-      cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                  "${CP2K_LIBVORI_INCLUDE_DIRS}")
+      cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
+                                  "${CP2K_LIBVORI_LINK_LIBRARIES}")
+    if(CP2K_LIBVORI_INCLUDE_DIRS)
+      set_target_properties(
+        cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                    "${CP2K_LIBVORI_INCLUDE_DIRS}")
+    endif()
   endif()
 endif()
 

cmake/modules/FindLibXSMM.cmake

@@ -1,107 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-find_package(PkgConfig REQUIRED)
-
-cp2k_set_default_paths(LIBXSMM "LibXSMM")
-set(CP2K_LIBXSMMEXT_ROOT "${CP2K_LIBXSMM_PREFIX}")
-set(CP2K_LIBXSMMF_ROOT "${CP2K_LIBXSMM_PREFIX}")
-set(CP2K_LIBXSMMNOBLAS_ROOT "${CP2K_LIBXSMM_PREFIX}")
-
-if(PKG_CONFIG_FOUND)
-  if(BUILD_SHARED_LIBS)
-    foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
-      string(TOUPPER "${__lib}" __lib_search_up)
-      pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL
-                        ${__lib}-shared)
-      # need to do it twice because of dbcsr build option
-      pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL
-                        ${__lib}-shared)
-    endforeach()
-  else()
-    foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
-      string(TOUPPER "${__lib}" __lib_search_up)
-      pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL
-                        ${__lib}-static)
-      # need to do it twice because of dbcsr build option
-      pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL
-                        ${__lib}-static)
-    endforeach()
-  endif()
-  if(NOT CP2K_LIBXSMM_FOUND)
-    foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
-      string(TOUPPER "${__lib}" __lib_search_up)
-      pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL ${__lib})
-      # need to do it twice because of dbcsr build option
-      pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL
-                        ${__lib})
-    endforeach()
-  endif()
-endif()
-
-if(NOT CP2K_LIBXSMM_FOUND)
-  # Reset after pkg_check_modules side effects
-  foreach(__lib xsmm xsmmf xsmmext xsmmnoblas)
-    string(TOUPPER "LIB${__lib}" __lib_search_up)
-    if(NOT CP2K_${__lib_search_up}_FOUND)
-      cp2k_find_libraries(${__lib_search_up} ${__lib})
-    endif()
-  endforeach()
-endif()
-
-if(NOT CP2K_LIBXSMM_INCLUDE_DIRS)
-  cp2k_include_dirs(LIBXSMM "libxsmm.h;include/libxsmm.h")
-endif()
-
-if(CP2K_LIBXSMM_INCLUDE_DIRS)
-  find_package_handle_standard_args(
-    LibXSMM
-    DEFAULT_MSG
-    CP2K_LIBXSMM_INCLUDE_DIRS
-    CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
-    CP2K_LIBXSMMEXT_LINK_LIBRARIES
-    CP2K_LIBXSMMF_LINK_LIBRARIES
-    CP2K_LIBXSMM_LINK_LIBRARIES)
-else()
-  find_package_handle_standard_args(
-    LibXSMM DEFAULT_MSG CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
-    CP2K_LIBXSMMEXT_LINK_LIBRARIES CP2K_LIBXSMMF_LINK_LIBRARIES
-    CP2K_LIBXSMM_LINK_LIBRARIES)
-endif()
-
-if(NOT TARGET cp2k::LibXSMM)
-  add_library(cp2k::LibXSMM INTERFACE IMPORTED)
-  foreach(__lib libxsmmf libxsmmext libxsmm libxsmmnoblas)
-    string(TOUPPER "CP2K_${__lib}" __lib_search_up)
-
-    if(${__lib_search_up}_FOUND AND NOT TARGET cp2k::LibXSMM::${__lib})
-      add_library(cp2k::LibXSMM::${__lib} INTERFACE IMPORTED)
-      target_link_directories(cp2k::LibXSMM::${__lib} INTERFACE
-                              ${${__lib_search_up}_LIBRARY_DIRS})
-      set_target_properties(
-        cp2k::LibXSMM::${__lib}
-        PROPERTIES INTERFACE_LINK_LIBRARIES
-                   "${${__lib_search_up}_LINK_LIBRARIES}")
-
-      if(CP2K_LIBXSMM_INCLUDE_DIRS)
-        set_target_properties(
-          cp2k::LibXSMM::${__lib}
-          PROPERTIES
-            INTERFACE_INCLUDE_DIRECTORIES
-            "${CP2K_LIBXSMM_INCLUDE_DIRS};${CP2K_LIBXSMM_PREFIX}/include")
-      endif()
-      target_link_libraries(cp2k::LibXSMM INTERFACE cp2k::LibXSMM::${__lib})
-    endif()
-  endforeach()
-endif()
-
-mark_as_advanced(
-  CP2K_LIBXSMM_INCLUDE_DIRS CP2K_LIBXSMM_LIBRARY_DIRS
-  CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES CP2K_LIBXSMMEXT_LINK_LIBRARIES
-  CP2K_LIBXSMMF_LINK_LIBRARIES CP2K_LIBXSMM_LINK_LIBRARIES)

cmake/modules/FindLibint2.cmake

@@ -1,61 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-# Copyright (c) 2022- ETH Zurich
-#
-# authors : Mathieu Taillefumier
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-cp2k_set_default_paths(LIBINT2 "Libint2")
-
-find_package(PkgConfig REQUIRED)
-
-if(PKG_CONFIG_FOUND)
-  pkg_check_modules(CP2K_LIBINT2 IMPORTED_TARGET GLOBAL libint2)
-endif()
-
-if(NOT CP2K_LIBINT2_FOUND)
-  cp2k_find_libraries(LIBINT2 int2)
-endif()
-
-if(NOT CP2K_LIBINT2_INCLUDE_DIRS)
-  cp2k_include_dirs(LIBINT2 "libint2.h;libint2/atom.h")
-endif()
-
-find_file(
-  CP2K_LIBINT2_MOD_FILE
-  NAMES "libint_f.mod"
-  PATHS "${CP2K_LIBINT2_ROOT}/include" "${CP2K_LIBINT2_ROOT}/include/libint2")
-
-if(NOT CP2K_LIBINT2_MOD_FILE)
-  message(FATAL_ERROR "Libint2 : Fortran support is missing")
-endif()
-
-find_package_handle_standard_args(
-  Libint2 CP2K_LIBINT2_FOUND CP2K_LIBINT2_INCLUDE_DIRS
-  CP2K_LIBINT2_LINK_LIBRARIES)
-
-if(CP2K_LIBINT2_FOUND)
-  if(NOT TARGET cp2k::Libint2::int2)
-    add_library(cp2k::Libint2::int2 INTERFACE IMPORTED)
-  endif()
-
-  if(CP2K_LIBINT2_INCLUDE_DIRS)
-    set_target_properties(
-      cp2k::Libint2::int2 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                     "${CP2K_LIBINT2_INCLUDE_DIRS}")
-  endif()
-
-  set_target_properties(
-    cp2k::Libint2::int2 PROPERTIES INTERFACE_LINK_LIBRARIES
-                                   ${CP2K_LIBINT2_LINK_LIBRARIES})
-endif()
-
-mark_as_advanced(CP2K_LIBINT2_FOUND CP2K_LIBINT2_LINK_LIBRARIES
-                 CP2K_LIBINT2_INCLUDE_DIRS)

cmake/modules/FindMKL.cmake

@@ -321,8 +321,6 @@ foreach(_libtype "ST" "DYN")
             TOLOWER "${_mpi_impl}_${_iface}_${_bits}_${_threading}_${_libtype}"
                     _tgt_config)
 
-          set(_scalapack_tgt cp2k::BLAS::MKL::scalapack_${_tgt_config})
-
           if(_mkl_blacs_lib
              AND TARGET ${_mkl_tgt}
              AND TARGET MPI::MPI_CXX
@@ -348,7 +346,10 @@ foreach(_libtype "ST" "DYN")
 
           if(_mkl_scalapack_lib AND NOT TARGET
                                     cp2k::BLAS::MKL::scalapack_${_tgt_config})
-            set(_scalapack_libs "${_mkl_scalapack_lib}" "${_blacs_tgt}")
+            set(_scalapack_libs "${_mkl_scalapack_lib}")
+            if(TARGET cp2k::BLAS::MKL::blacs_${_tgt_config})
+              list(APPEND _scalapack_libs cp2k::BLAS::MKL::blacs_${_tgt_config})
+            endif()
             add_library(cp2k::BLAS::MKL::scalapack_${_tgt_config} INTERFACE
                         IMPORTED)
             set_target_properties(
@@ -375,19 +376,12 @@ if(MKL_FOUND)
     set(BLAS_mkl_INTFACE "intel")
   endif()
 
-  if(CP2K_BLAS_THREADING MATCHES "thread|gnu-thread")
-    set(BLAS_mkl_thread__ "omp")
-  endif()
-
-  if(CP2K_BLAS_THREADING MATCHES "sequential")
+  if(CP2K_BLAS_THREADING STREQUAL "sequential")
     set(BLAS_mkl_thread__ "seq")
-  endif()
-
-  if(CP2K_BLAS_THREADING MATCHES "intel-thread")
-    set(BLAS_mkl_thread__ "intel")
-  endif()
-
-  if(CP2K_BLAS_THREADING MATCHES "tbb")
+  elseif(CP2K_BLAS_THREADING MATCHES
+         "^(thread|gnu-thread|intel-thread|openmp)$")
+    set(BLAS_mkl_thread__ "omp")
+  elseif(CP2K_BLAS_THREADING STREQUAL "tbb-thread")
     set(BLAS_mkl_thread__ "tbb")
   endif()
 

cmake/modules/FindMiMiC.cmake

@@ -25,7 +25,9 @@ endif()
 if(NOT CP2K_MIMIC_FOUND)
   find_library(CP2K_MIMIC_LIBRARIES mclf PATH_SUFFIXES MiMiC)
   find_library(CP2K_MIMICc_LIBRARIES mcl PATH_SUFFIXES MiMiC)
-  set(CP2K_MIMIC_FOUND True)
+  if(CP2K_MIMIC_LIBRARIES AND CP2K_MIMICc_LIBRARIES)
+    set(CP2K_MIMIC_FOUND True)
+  endif()
 endif()
 
 if(CP2K_MIMIC_FOUND)

cmake/modules/FindNVHPCBlas.cmake

@@ -12,7 +12,7 @@
 include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
-cp2k_set_default_paths(CP2K_NVHPC "NVHPC")
+cp2k_set_default_paths(NVHPC "NVHPC")
 
 find_library(
   CP2K_NVHPC_BLAS_LP64
@@ -55,36 +55,39 @@ find_path(
 find_package_handle_standard_args(
   NVHPCBlas
   DEFAULT_MSG
-  CP2K_NVHPC_INCLUDE_DIRS_ipl64
+  CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64
   CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64
   CP2K_NVHPC_BLAS_ILP64
   CP2K_NVHPC_BLAS_LP64
   CP2K_NVHPC_LAPACK_ILP64
   CP2K_NVHPC_LAPACK_LP64)
 
-set(CP2K_BLAS_VENDOR "NVHPCBlas")
-set(CP2K_NVHPCBLAS_FOUND "ON")
+set(CP2K_NVHPCBLAS_FOUND ${NVHPCBlas_FOUND})
 
-if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
-  add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
-  add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
-              cp2k::BLAS::NVHPCBlas::nvhpcblas)
+if(CP2K_NVHPCBLAS_FOUND)
+  set(CP2K_BLAS_VENDOR "NVHPCBlas")
+
+  if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
+    add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
+    add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
+                cp2k::BLAS::NVHPCBlas::nvhpcblas)
+  endif()
+
+  if(CP2K_BLAS_INTERFACE MATCHES "64bits")
+    set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
+        "${CP2K_NVHPC_LAPACK_ILP64};${CP2K_NVHPC_BLAS_ILP64}")
+    set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64}")
+  else()
+    set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
+        "${CP2K_NVHPC_LAPACK_LP64};${CP2K_NVHPC_BLAS_LP64}")
+    set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64}")
+  endif()
+
+  set_target_properties(
+    cp2k::BLAS::NVHPCBlas::nvhpcblas
+    PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
+               INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")
 endif()
 
-if(CP2K_BLAS_INTERFACE MATCHES "64bits")
-  set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
-      "${CP2K_NVHPC_LAPACK_ILP64} ${CP2K_NVHPC_BLAS_ILP64}")
-  set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_ipl64}")
-else()
-  set(CP2K_NVHPC_BLAS_LINK_LIBRARIES "${CP2K_NVHPC_LAPACK_LP64}
-        ${CP2K_NVHPC_BLAS_LP64}")
-  set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_pl64}")
-endif()
-
-set_target_properties(
-  cp2k::BLAS::NVHPCBlas::nvhpcblas
-  PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
-             INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")
-
 mark_as_advanced(CP2K_NVHPCBLAS_FOUND CP2K_NVHPC_BLAS_INCLUDE_DIRS
                  CP2K_NVHPC_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR)

cmake/modules/FindNccl.cmake

@@ -0,0 +1,31 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+
+cp2k_set_default_paths(NCCL "Nccl")
+
+cp2k_find_libraries(NCCL "nccl")
+cp2k_include_dirs(NCCL "nccl.h")
+
+find_package_handle_standard_args(Nccl DEFAULT_MSG CP2K_NCCL_LINK_LIBRARIES
+                                  CP2K_NCCL_INCLUDE_DIRS)
+
+if(CP2K_NCCL_FOUND AND NOT TARGET cp2k::NCCL::nccl)
+  add_library(cp2k::NCCL::nccl INTERFACE IMPORTED)
+  set_target_properties(
+    cp2k::NCCL::nccl PROPERTIES INTERFACE_LINK_LIBRARIES
+                                "${CP2K_NCCL_LINK_LIBRARIES}")
+  set_target_properties(
+    cp2k::NCCL::nccl PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                "${CP2K_NCCL_INCLUDE_DIRS}")
+endif()
+
+mark_as_advanced(CP2K_NCCL_LINK_LIBRARIES)
+mark_as_advanced(CP2K_NCCL_INCLUDE_DIRS)
+mark_as_advanced(CP2K_NCCL_FOUND)

cmake/modules/FindOpenBLAS.cmake

@@ -25,7 +25,7 @@ endif()
 
 if(NOT CP2K_OPENBLAS_FOUND)
   set(CP2K_OPENBLAS64_ROOT ${CP2K_OPENBLAS_ROOT})
-  set(CP2K_OPENBLA_THREADS_ROOT ${CP2K_OPENBLAS_ROOT})
+  set(CP2K_OPENBLAS_THREADS_ROOT ${CP2K_OPENBLAS_ROOT})
   cp2k_find_libraries(OPENBLAS "openblas")
   cp2k_find_libraries(OPENBLAS64 "openblas64")
   cp2k_find_libraries(OPENBLAS_THREADS "openblas_threads;openblas_omp")

cmake/modules/FindSCALAPACK.cmake

@@ -30,6 +30,41 @@ if(NOT CP2K_CONFIG_PACKAGE)
       CP2K_SCALAPACK_LINK_LIBRARIES cp2k::BLAS::SCI::scalapack_link
       INTERFACE_LINK_LIBRARIES)
     set(CP2K_SCALAPACK_FOUND yes)
+  elseif(CP2K_SCALAPACK_VENDOR MATCHES "NVPL")
+    if(CP2K_BLAS_INTERFACE MATCHES "64bits")
+      set(_nvpl_int_type "ilp64")
+    else()
+      set(_nvpl_int_type "lp64")
+    endif()
+
+    set(_nvpl_mpi_type "${CP2K_NVPL_SCALAPACK_MPI}")
+    if(_nvpl_mpi_type STREQUAL "auto")
+      if(MPI_Fortran_LIBRARY_VERSION_STRING MATCHES "Open MPI[^0-9]*([0-9]+)")
+        set(_nvpl_mpi_type "openmpi${CMAKE_MATCH_1}")
+      elseif(MPI_Fortran_LIBRARY_VERSION_STRING MATCHES "MPICH|HYDRA")
+        set(_nvpl_mpi_type "mpich")
+      else()
+        message(
+          FATAL_ERROR
+            "Could not determine the NVPL BLACS MPI interface. Set "
+            "CP2K_NVPL_SCALAPACK_MPI to mpich, openmpi3, openmpi4, or openmpi5."
+        )
+      endif()
+    endif()
+
+    find_package(nvpl REQUIRED COMPONENTS scalapack)
+    set(_nvpl_scalapack_target "nvpl::scalapack_${_nvpl_int_type}")
+    set(_nvpl_blacs_target "nvpl::blacs_${_nvpl_int_type}_${_nvpl_mpi_type}")
+    if(NOT TARGET "${_nvpl_scalapack_target}")
+      message(
+        FATAL_ERROR "NVPL ScaLAPACK target ${_nvpl_scalapack_target} not found")
+    endif()
+    if(NOT TARGET "${_nvpl_blacs_target}")
+      message(FATAL_ERROR "NVPL BLACS target ${_nvpl_blacs_target} not found")
+    endif()
+    set(CP2K_SCALAPACK_LINK_LIBRARIES
+        "${_nvpl_scalapack_target};${_nvpl_blacs_target}")
+    set(CP2K_SCALAPACK_FOUND yes)
   else() # if(CP2K_SCALAPACK_VENDOR MATCHES "GENERIC|auto")
     if(TARGET cp2k::BLAS::MKL::scalapack_link)
       message(

cmake/modules/Findlibsmeagol.cmake

@@ -24,15 +24,17 @@ else()
                                     CP2K_LIBSMEAGOL_LINK_LIBRARIES)
 endif()
 
-if(NOT TARGET cp2k::libsmeagol::smeagol)
-  add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED)
-  set_target_properties(
-    cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES
-                                         "${CP2K_LIBSMEAGOL_LINK_LIBRARIES}")
-  if(CP2K_LIBSMEAGOL_INCLUDE_DIRS)
+if(CP2K_LIBSMEAGOL_FOUND)
+  if(NOT TARGET cp2k::libsmeagol::smeagol)
+    add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED)
     set_target_properties(
-      cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                           "${CP2K_LIBSMEAGOL_INCLUDE_DIRS}")
+      cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES
+                                           "${CP2K_LIBSMEAGOL_LINK_LIBRARIES}")
+    if(CP2K_LIBSMEAGOL_INCLUDE_DIRS)
+      set_target_properties(
+        cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                             "${CP2K_LIBSMEAGOL_INCLUDE_DIRS}")
+    endif()
   endif()
 endif()
 

cmake/modules/Finducc.cmake

@@ -11,6 +11,7 @@ include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
 cp2k_set_default_paths(UCC "ucc")
+cp2k_set_default_paths(UCX "ucx")
 
 cp2k_find_libraries(UCC "ucc")
 cp2k_find_libraries(UCX "ucs")
@@ -23,23 +24,27 @@ find_package_handle_standard_args(
   ucc DEFAULT_MSG CP2K_UCC_INCLUDE_DIRS CP2K_UCC_LINK_LIBRARIES
   CP2K_UCX_LINK_LIBRARIES)
 
-if(CP2K_UCX_FOUND AND NOT TARGET cp2k::UCC::ucx)
-  add_library(cp2k::UCC::ucx INTERFACE IMPORTED)
-  set_target_properties(cp2k::UCC::ucx PROPERTIES INTERFACE_LINK_LIBRARIES
-                                                  "${CP2K_UCX_LINK_LIBRARIES}")
-else()
+if(NOT CP2K_UCX_FOUND)
   message(FATAL_ERROR "ucx required by CuSolverMP")
 endif()
 
-if(CP2K_UCC_FOUND AND NOT TARGET cp2k::UCC::ucc)
+if(NOT TARGET cp2k::UCC::ucx)
+  add_library(cp2k::UCC::ucx INTERFACE IMPORTED)
+  set_target_properties(cp2k::UCC::ucx PROPERTIES INTERFACE_LINK_LIBRARIES
+                                                  "${CP2K_UCX_LINK_LIBRARIES}")
+endif()
+
+if(NOT CP2K_UCC_FOUND)
+  message(FATAL_ERROR "ucc required by CuSolverMP")
+endif()
+
+if(NOT TARGET cp2k::UCC::ucc)
   add_library(cp2k::UCC::ucc INTERFACE IMPORTED)
   set_target_properties(
     cp2k::UCC::ucc PROPERTIES INTERFACE_LINK_LIBRARIES
                               "${CP2K_UCC_LINK_LIBRARIES};cp2k::UCC::ucx")
   set_target_properties(cp2k::UCC::ucc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
                                                   "${CP2K_UCC_INCLUDE_DIRS}")
-else()
-  message(FATAL_ERROR "ucc required by CuSolverMP")
 endif()
 
 mark_as_advanced(CP2K_UCX_LINK_LIBRARIES)

cmake/modules/cp2k_utils.cmake

@@ -13,8 +13,12 @@ function(cp2k_set_default_paths _varname _package_name)
   # find_library should work when ${PACKAGE_ROOT} is given to cmake
   # (-DPACKAGE_ROOT=bla) but I use only one variable syntax CP2K_PACKAGE_PREFIX
   set(CP2K_${_varname}_PREFIX_TMP "")
-  if(DEFINED ${_package_name}_ROOT)
-    set(CP2K_${_varname}_PREFIX_TMP "${${_varname}_ROOT}")
+  set(_cp2k_root_var "CP2K_${_varname}_ROOT")
+  set(_package_root_var "${_package_name}_ROOT")
+  if(DEFINED ${_cp2k_root_var})
+    set(CP2K_${_varname}_PREFIX_TMP "${${_cp2k_root_var}}")
+  elseif(DEFINED ${_package_root_var})
+    set(CP2K_${_varname}_PREFIX_TMP "${${_package_root_var}}")
   endif()
 
   # search common environment variables names
@@ -75,7 +79,7 @@ function(cp2k_include_dirs _package_name _library_include_file)
     NAMES ${_library_include_file}
     PATHS "${CP2K_${_package_name}_ROOT}"
     HINTS "${CP2K_${_package_name}_ROOT}"
-    PATH_SUFFIXES "include" "include/${_pacakge_name}" "${_package_name}")
+    PATH_SUFFIXES "include" "include/${_package_name}" "${_package_name}")
 
   set(CP2K_${_package_name}_INCLUDE_DIRS
       "${CP2K_${_package_name}_INCLUDE_DIRS_TMP}"
@@ -122,6 +126,7 @@ function(cp2k_compare_src_with_list _list_files _extension _exclude_list)
   set(found_list_size_ 0)
 endfunction()
 
+# cmake-lint: disable=R0912,R0915
 macro(cp2k_FindPackage name)
   #[===[.md
     # cp2k_FindPackage
@@ -213,7 +218,7 @@ macro(cp2k_FindPackage name)
           list(APPEND ARGS_PKG_MODULE_SPECS
                "${_pkg_name}>=${${name}_FIND_VERSION_MIN}")
         endforeach()
-      elseif({${name}_FIND_VERSION_EXACT)
+      elseif(${name}_FIND_VERSION_EXACT)
         # Requesting exact version
         foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES)
           list(APPEND ARGS_PKG_MODULE_SPECS

data/BASIS_MOLOPT_LnPP1

@@ -1,12 +1,12 @@
 # Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
-# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakoui, Roger Rousseau
+# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau
 # J. Chem. Theory Comput. 2019, 15, 11, 5987-5997
 # https://doi.org/10.1021/acs.jctc.9b00553
 
 # Supporting Information
 # Norm-conserving pseudopotentials and basis sets to explore
 # Lanthanide chemistry in complex environments
-# Jun-Bo Lu, David C. Cantub , Manh-Thuong Nguyen, Jun Lia, Vassiliki-Alexandra Glezakou, Roger Rousseau
+# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau
 #
 # Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
 # of the Ministry of Education, Tsinghua University, Beijing 100084, China

data/BASIS_MOLOPT_UZH

@@ -0,0 +1 @@
+BASIS_MOLOPT_UZH_2026.2

data/BASIS_ccGRB_UZH

@@ -4773,7 +4773,7 @@ Xe aug-cc-Q
   2  2  2  1  1
   0.105292485963        1.0000000000
 
- Cs ccGRB-D-q9 
+ Cs ccGRB-T-q9 
    3
   1  0  1  7  4  3
    3.13827399141       -0.1167213591   -0.0530692069    0.0348416195    0.5078919192    0.0294041834    0.0060861461    0.0835291492
@@ -4789,7 +4789,7 @@ Xe aug-cc-Q
   3  3  3  1  1
   0.105292485963        1.0000000000
 
- Cs ccGRB-D-q9 
+ Cs ccGRB-Q-q9 
    4
   1  0  1  8  5  4
    3.16709967521       -0.1140254941   -0.0505607899    0.0167757587   -0.4517736719    0.0369490053    0.0284990428    0.0054727966    0.0884631015    0.1750464824

data/MPC_POTENTIALS

@@ -0,0 +1,500 @@
+################################################################################
+#
+# Multipole-conserving (MPC) GTH pseudopotentials
+# ------------------------------------------------
+#
+# Copyright (C) 2025 Andris Gulans, Anders Brakestad, Stig Rune Jensen,
+# Luca Frediani, and Stefan Goedecker
+#
+# Reference:
+# A. Gulans, A. Brakestad, S. R. Jensen, L. Frediani, and S. Goedecker,
+# "A synthetic pseudopotential benchmark for testing production
+# pseudopotentials and constructing pseudopotentials with chemical accuracy"
+# (2025).
+#
+# MPC concept:
+# Norm-conserving pseudopotentials conserve the electrostatic monopole of
+# the charge inside the core region. MPC extends this idea by fitting also
+# the higher multipoles generated by hybridized atomic orbitals, e.g.
+#
+#   psi_b(r) = psi_2s(r) + psi_2px(r)
+#   psi_a(r) = psi_2s(r) - psi_2px(r)
+#   rho_b(r) = 2 |psi_b(r)|^2
+#
+# with charge multipoles
+#
+#   Q_lm[rho] = int rho(r) r^l Y_lm(rhat) d^3r
+#             = int_0^infty r^(l+2) dr int dOmega rho(r) Y_lm(rhat).
+#
+# For orbitals that participate in bonding, MPC fits the all-electron (AE)
+# and pseudo (PS) moments of orbital products inside a cutoff radius rc:
+#
+#   int_0^rc r^(l+2) R^PS_n1l1(r) R^PS_n2l2(r) dr
+#       * int dOmega Y_l1m1(rhat) Y_l2m2(rhat) Y_lm(rhat)
+#   ~= same expression with R^AE instead of R^PS.
+#
+# The l=0 case is the usual norm/monopole conservation. Matching higher
+# multipoles improves the electrostatic interactions of hybridized bonding
+# charges, and hence the transferability of the pseudopotential.
+#
+# Source format: HGH/GTH psppar, PBE (ixc=-101130).
+# Potential names use the GTH-MPC-PBE-qX convention to identify the
+# multipole-conserving construction. MPC and NLCC are independent concepts:
+# MPC denotes the multipole-conserving fit; selected entries additionally
+# contain an NLCC core-density correction.
+#
+# CP2K c_core conversion for entries containing an NLCC block:
+#
+#   c_core = qcore * 4*pi*(Z-Zion)/(sqrt(2*pi)*r_core)^3
+#
+# Entries intentionally omit a generic GTH-MPC-PBE alias so each potential is
+# selected explicitly by its qX valence charge.
+#
+################################################################################
+
+# PBE functional
+#
+# source: psppar.H; zatom=1; zion=1; date=20200603; pspcod=10; ixc=-101130
+H GTH-MPC-PBE-q1
+       1
+        0.15000000000000  2   -5.21038103601596    0.83228852908393
+     0
+#
+# source: psppar.Li; zatom=3; zion=3; date=20200622; pspcod=10; ixc=-101130
+Li GTH-MPC-PBE-q3
+       3
+        0.12911182006012  2  -20.60396614785263    3.48845388100792
+     1
+        0.20809331048684  1    0.06607910617214
+#
+# source: psppar.Be; zatom=4; zion=4; date=20200622; pspcod=10; ixc=-101130
+Be GTH-MPC-PBE-q4
+       4
+        0.15757532815614  2  -24.78078699284349    4.64339750649381
+     1
+        0.22139501435505  2   -0.91115250424055    0.85275009149707
+                              -0.74957083455713
+#
+# source: psppar.B; zatom=5; zion=5; date=20200514; pspcod=10; ixc=-101130
+B GTH-MPC-PBE-q5
+       4    1
+        0.10454903445746  1  -42.84494121716708
+     2
+        0.11035981316993  2    1.13521516825078    0.82583265578722
+                               1.17469554290255
+        0.11919729897286  1    3.35320424605834
+#
+# source: psppar.C; zatom=6; zion=6; date=20200603; pspcod=10; ixc=-101130
+C GTH-MPC-PBE-q6
+       4    2
+        0.10442926427019  1  -53.59126100299123
+     2
+        0.10564388844992  2   -0.31569041006470    1.97864614582159
+                               1.46126942201952
+        0.11172118378821  1    5.54281105784130
+#
+# source: psppar.N; zatom=7; zion=7; date=20210605; pspcod=10; ixc=-101130
+N GTH-MPC-PBE-q7
+       4    3
+        0.11242621264024  1  -62.57195769099587
+     2
+        0.10759186342789  2   -2.19055984867820    3.62944727292246
+                               1.54647966059246
+        0.11098059093681  1    9.08933712180711
+#
+# source: psppar.O; zatom=8; zion=8; date=20210608; pspcod=10; ixc=-101130
+O GTH-MPC-PBE-q8
+       4    4
+        0.11500000000015  1  -69.16126397188863
+     2
+        0.09376144007671  2   -6.15865550189914   -1.43502477505964
+                              13.92040510531785
+        0.11281705134658  1   10.18567031314194
+#
+# source: psppar.F; zatom=9; zion=9; date=20210608; pspcod=10; ixc=-101130
+F GTH-MPC-PBE-q9
+       4    5
+        0.11023852953561  1  -74.26457978288656
+     2
+        0.13175930842657  2   -5.69938083542675    7.93330656747557
+                              -6.38574869374265
+        0.10815313158517  1   10.70620830176562
+#
+# source: psppar.Na; zatom=11; zion=9; date=20200703; pspcod=12; ixc=-101130
+Na GTH-MPC-PBE-q9
+       3    6
+        0.19629640089675  2   29.19070512573715   -5.18950946243615
+    NLCC  1
+        0.18781308469565  1  218.13155327060389
+     2
+        0.33413547556373  3    4.52895581080606    3.00817674630974   -3.90590742941645
+                              -9.55991114228038    6.28649288367896
+                              -3.21756572448228
+        0.17834139891211  2  -27.70521938139951    8.09927840536277
+                              -0.97270516662278
+#
+# source: psppar.Mg; zatom=12; zion=10; date=20200703; pspcod=12; ixc=-101130
+Mg GTH-MPC-PBE-q10
+       4    6
+        0.20161386811616  2   29.29180556655679   -5.45718102194242
+    NLCC  1
+        0.18937938473644  1  211.47576167474958
+     2
+        0.29267478513464  3    4.06562767494408    3.18783427608112   -3.76531865795533
+                              -9.70271086996774    6.00340336421860
+                              -2.88453954469412
+        0.19033372194496  2  -27.88419783666498    8.18527889954318
+                              -0.48178252147845
+#
+# source: psppar.Al; zatom=13; zion=11; date=20200727; pspcod=12; ixc=-101130
+Al GTH-MPC-PBE-q11
+       4    7
+        0.29132308902740  1   -7.66470685557861
+    NLCC  1
+        0.16000000000000  1  352.84586365026308
+     2
+        0.24202268683465  3   10.44426391448928    1.54008069340948   -2.28688914089353
+                              -4.44280472488722   -0.53183708311948
+                               2.96389772966515
+        0.16794287908325  2  -13.50255150699894   -3.80790785591445
+                               9.24813001340789
+#
+# source: psppar.Si; zatom=14; zion=12; date=20200620; pspcod=12; ixc=-101130
+Si GTH-MPC-PBE-q12
+       4    8
+        0.26906401643720  1   -8.24939363614006
+    NLCC  1
+        0.16291874700232  1  275.34367537929251
+     2
+        0.26147974553052  3    2.69418163994313    7.34684002281998   -2.07995295987211
+                              -6.89289445751254   -4.57648945396954
+                               8.23490939060111
+        0.25071335550345  2  -21.27271068265838   12.42714629689383
+                              -7.92728515844077
+#
+# source: psppar.P; zatom=15; zion=13; date=20200701; pspcod=12; ixc=-101130
+P GTH-MPC-PBE-q13
+       4    9
+        0.27035740926636  1  -10.19557516287410
+    NLCC  1
+        0.18107738804300  1  259.68818673855907
+     2
+        0.32630393543026  3    9.65091440788825   -3.19365097210689    2.62441416534746
+                             -10.04476734443697    2.08069624233179
+                               3.63732298025215
+        0.26786764816966  2  -21.09926796819445   13.38897119782337
+                              -9.59342829852228
+#
+# source: psppar.S; zatom=16; zion=14; date=20200702; pspcod=12; ixc=-101130
+S GTH-MPC-PBE-q14
+       4   10
+        0.22308116828748  1  -11.88690307704700
+    NLCC  1
+        0.14360502299267  1  419.56213533779686
+     2
+        0.18709427968593  3    9.42562973909626    8.64023950300721   -5.50898084997528
+                              -3.38496766911945   -4.73204201433474
+                               7.40163684882062
+        0.20647194591090  2  -29.65044715348547   17.19288601193370
+                             -10.75061412402404
+#
+# source: psppar.Cl; zatom=17; zion=15; date=20200606; pspcod=12; ixc=-101130
+Cl GTH-MPC-PBE-q15
+       4   11
+        0.13591022143832  1   -0.73327853213339
+    NLCC  1
+        0.13496699202782  1  635.81525790638693
+     2
+        0.15422702713177  3   31.97210832838817    6.74642814822497  -13.67161294738851
+                              -3.30752293122772    0.39206109861280
+                               5.58447606436170
+        0.21785526757594  2  -20.48075831702418   13.35333552466377
+                              -9.90623734666835
+#
+# source: psppar.K; zatom=19; zion=9; date=20210501; pspcod=12; ixc=-101130
+K GTH-MPC-PBE-q9
+       3    6
+        0.21411637556325  2   -8.08262244072304   -2.98403510393556
+    NLCC  1
+        0.17613336318145  1 1460.20952833853266
+     2
+        0.23284626216003  3   18.25498034458694    0.92967730737392   -3.28789684967476
+                               2.47629149211555    2.26503823455225
+                               4.69493410146714
+        0.27547146370751  3   10.54759199626624    0.79987074459018   -0.23916032510183
+                              -1.11155775526364   -0.46434416076029
+                               1.30115589130906
+#
+# source: psppar.Ca; zatom=20; zion=10; date=20210430; pspcod=12; ixc=-101130
+Ca GTH-MPC-PBE-q10
+       4    6
+        0.18032325728140  2   -7.96295967995462   -1.72731639619400
+    NLCC  1
+        0.25338210772958  1  490.46975106882593
+     2
+        0.21745627530885  3   18.28839233874969   -0.59261536060746   -2.27636541660219
+                               3.37191948393712    2.95496594817167
+                               5.02188736623509
+        0.25886862426616  3   10.69899508726989    1.39222081402185   -0.15630641383213
+                              -0.79855408514500   -0.61901648381288
+                               1.16544921004311
+#
+# source: psppar.Sc; zatom=21; zion=11; date=20210213; pspcod=12; ixc=-101130
+Sc GTH-MPC-PBE-q11
+       4    6    1
+        0.34237268077427  1   -0.02293405214969
+    NLCC  1
+        0.18503524965681  1 1259.43758659863283
+     3
+        0.32109802903114  3   13.52669258942180    3.87705165479189   -5.50226146754139
+                               1.42797573971435   -1.14877248169009
+                               2.45569072811122
+        0.33274847786536  3    6.04021170603947    3.47202869062425   -0.26391704933151
+                             -11.30597371094451    1.98599563479157
+                               0.41051302716976
+        0.21219454821407  2   -3.62833637033709   -1.73312778942658
+                               0.99548104418498
+#
+# source: psppar.Ti; zatom=22; zion=20; date=20210126; pspcod=12; ixc=-101130
+Ti GTH-MPC-PBE-q20
+       6   12    2
+        0.10744537000000  0
+    NLCC  1
+        0.10750863981019  1 1284.22155612663664
+     3
+        0.21940184433913  2   24.67538494091689  -11.74146458918433
+                              21.07722799394976
+        0.21361599720771  2  -22.10332600372438   16.26985604825476
+                             -18.66330480798636
+        0.25066325060363  1    0.00546616027201
+#
+# source: psppar.V; zatom=23; zion=13; date=20210411; pspcod=12; ixc=-101130
+V GTH-MPC-PBE-q13
+       4    6    3
+        0.27517762000000  0
+    NLCC  1
+        0.17440528903176  1 1504.04596097193348
+     3
+        0.29315386949600  3   13.65507143313891    7.39817991776004   -6.85347929414602
+                               0.80397349111609   -2.29230107911158
+                               3.97042497279931
+        0.27405177075026  3    9.98260189340021    2.69104382867149   -0.09448998925349
+                              -8.38272779921355    0.03829939059226
+                               1.74126054303488
+        0.18635407577995  2   -8.70767875939882   -0.39536690855737
+                               1.59939395044204
+#
+# source: psppar.Cr; zatom=24; zion=14; date=20210403; pspcod=12; ixc=-101130
+Cr GTH-MPC-PBE-q14
+       3    6    5
+        0.27895002000000  0
+    NLCC  1
+        0.17086385561345  1 1599.51919048950549
+     3
+        0.28351164582959  3   14.28343127428783    7.37037472199635   -6.53058693746250
+                              -0.11123777581237   -2.20254445537591
+                               3.92826828597909
+        0.27194885278611  3   10.01463987601001    2.26485215053604   -0.84731507827282
+                              -7.15591757337656   -0.01156571729768
+                               1.88773279547146
+        0.18942130379947  2   -8.72294925753834   -0.85654721074104
+                               2.18375390737332
+#
+# source: psppar.Mn; zatom=25; zion=15; date=20210411; pspcod=12; ixc=-101130
+Mn GTH-MPC-PBE-q15
+       4    6    5
+        0.25554276000000  0
+    NLCC  1
+        0.15737534603508  1 2047.05714928897532
+     3
+        0.27532719401740  3   14.99984084032039    8.42929716332426   -7.65091732459534
+                               0.09817583700791   -2.48023431412042
+                               4.51676214379425
+        0.24048877889181  3   11.54261543108316    1.81242783754854   -0.03487642204098
+                              -7.17834722363293    0.80722564629020
+                               0.33480556021210
+        0.16636714114343  2   -8.69749186029548   -2.48338513199224
+                               3.09737537357712
+#
+# source: psppar.Fe; zatom=26; zion=16; date=20210413; pspcod=12; ixc=-101130
+Fe GTH-MPC-PBE-q16
+       4    6    6
+        0.26127724000000  0
+    NLCC  1
+        0.15499643385455  1 2142.76697005388360
+     3
+        0.26773083677267  3   15.18234703557230    8.88256185473846   -7.74303309328161
+                              -0.92103607273864   -2.63953890529492
+                               4.99718450639144
+        0.24568744491923  3   14.20583200007404   -0.13298181220702   -0.49476289827896
+                              -6.29411742659549    0.37496754356789
+                               1.31758314521080
+        0.16927529907025  2   -9.65830128106300   -2.21377434733804
+                               2.98125114584934
+#
+# source: psppar.Co; zatom=27; zion=17; date=20210417; pspcod=12; ixc=-101130
+Co GTH-MPC-PBE-q17
+       4    6    7
+        0.30879754000000  0
+    NLCC  1
+        0.15902512829840  1 1984.00516121086525
+     3
+        0.26904897371224  3   11.69871673202627    7.83530529788853   -6.75183434071066
+                              -2.43581701839808   -1.79828604433429
+                               4.05283080113709
+        0.29398953679109  3    5.93413004574420    0.23526631512157    0.57111981187369
+                              -5.31181266082947   -0.33776466614481
+                               1.48931286767601
+        0.17123347834299  2   -6.05685914126775   -3.28851295382212
+                              -0.40116375630101
+#
+# source: psppar.Ni; zatom=28; zion=18; date=20210416; pspcod=12; ixc=-101130
+Ni GTH-MPC-PBE-q18
+       4    6    8
+        0.29207407000000  0
+    NLCC  1
+        0.15109180613969  1 2313.22204900856968
+     3
+        0.24753987876535  3   13.50331185001111   10.21219439965361   -8.32017053374250
+                              -3.06896895340399   -2.04783736451083
+                               4.70699507834514
+        0.23526821311672  3    7.95062879978143    1.23883242014503    0.48979661022862
+                              -5.48079318664226   -1.30404268147426
+                               2.09978034193113
+        0.16202238323462  2   -5.12764996453382   -4.57195664493410
+                              -0.02454477867206
+#
+# source: psppar.Cu; zatom=29; zion=19; date=20210215; pspcod=12; ixc=-101130
+Cu GTH-MPC-PBE-q19
+       3    6   10
+        0.29769235000000  0
+    NLCC  1
+        0.15046986929661  1 2342.02448042044671
+     3
+        0.25375807187669  3   12.04098194507405    8.67969492212623   -6.97478873314255
+                              -4.25164005686857   -1.70750639871733
+                               4.31838633416375
+        0.30564069644288  3    3.85656937867876   -0.01514768335563   -0.56812494830060
+                              -3.15251119251863    0.53824672201123
+                               0.61737126969946
+        0.16443747002543  2   -6.50229648278565   -4.75001337873628
+                               0.40559430828437
+#
+# source: psppar.Zn; zatom=30; zion=20; date=20210202; pspcod=12; ixc=-101130
+Zn GTH-MPC-PBE-q20
+       4    6   10
+        0.21554424762735  1   20.19788806953730
+    NLCC  1
+        0.17970160066474  1  504.08277867717561
+     3
+        0.24276988366102  3   13.95384905901293    7.01056198147370   -9.02303054359064
+                               3.17588196438396   -2.87782901754981
+                               5.00471854778930
+        0.21262217231359  3    2.48576151867546    4.13819055221568   -4.72802477449156
+                               3.40204021140976   -2.48306853350061
+                               3.17570603685731
+        0.13957620276779  2  -11.68503818834517   -2.98567704364368
+                              -3.96556814856214
+#
+# source: psppar.Ga; zatom=31; zion=21; date=20210528; pspcod=12; ixc=-101130
+Ga GTH-MPC-PBE-q21
+       4    7   10
+        0.36641431496237  1   -0.88720709408953
+    NLCC  1
+        0.22464849797937  1  703.76798069292397
+     3
+        0.20806383736519  3    4.71840362535330    5.00465426369649   -1.88349294250463
+                               3.21780611910995   -0.89726445014793
+                              -4.62124436540348
+        0.25101496231058  2   -7.38778284925241    4.62560209778675
+                              -5.54343715769045
+        0.19290174061420  1  -17.47814217032260
+#
+# source: psppar.Ge; zatom=32; zion=22; date=20210602; pspcod=12; ixc=-101130
+Ge GTH-MPC-PBE-q22
+       4    8   10
+        0.36092490694740  1   -9.36717581275619
+    NLCC  1
+        0.19942760929068  1  817.61029726295521
+     3
+        0.20006820198874  3  -10.31493347193097   29.33153334510591  -11.16888875201415
+                              -2.56483418172491  -10.86853709701219
+                              11.60125512987251
+        0.29270514241876  2    2.41372860562653   -2.83595478407880
+                               2.56103160007024
+        0.14776418400871  1  -27.35168765267485
+#
+# source: psppar.As; zatom=33; zion=23; date=20210526; pspcod=12; ixc=-101130
+As GTH-MPC-PBE-q23
+       4    9   10
+        0.38930422494739  1   -8.84402538556668
+    NLCC  1
+        0.20338674493058  1  948.35758957238249
+     3
+        0.21969584133030  3    8.16569955298836    8.39450965492363   -6.43447712583620
+                              -1.57793799720107   -3.73670282324891
+                               4.55257471384879
+        0.29708031428311  2   -4.82148073223230    1.16766631335528
+                              -0.27985658684481
+        0.15761934762306  1  -27.23545239095241
+#
+# source: psppar.Se; zatom=34; zion=24; date=20210529; pspcod=12; ixc=-101130
+Se GTH-MPC-PBE-q24
+       4   10   10
+        0.36876605403135  1   -9.88416113558777
+    NLCC  1
+        0.19236809988151  1 1120.83296535649879
+     3
+        0.19838940151064  3   -0.24993451548854   17.87087629514775   -8.67347292086375
+                               0.05648741654083   -7.90764248989669
+                               7.41225694718136
+        0.27946762214918  2   -3.53931485976759    0.14830751451718
+                               0.56402138520067
+        0.14938899638735  1  -29.81887721481769
+#
+# source: psppar.Br; zatom=35; zion=25; date=20210510; pspcod=12; ixc=-101130
+Br GTH-MPC-PBE-q25
+       4   11   10
+        0.36575679715774  1  -10.14591893309538
+    NLCC  1
+        0.19168691622132  1 1132.82454255810899
+     3
+        0.19679162265913  3   -0.03244706442963   17.83621512191033  -10.15593593477214
+                              -3.17388735278819   -4.72524623945969
+                               5.14461715299437
+        0.27465189083439  2   -6.48767505748851    1.80600056394247
+                              -0.66740298273003
+        0.14724683817521  1  -32.18275038820432
+#
+# source: psppar.Y; zatom=39; zion=11; date=20220909; pspcod=12; ixc=-101130
+Y GTH-MPC-PBE-q11
+       4    6    1
+        0.47818621899480  1    0.94522820897045
+    NLCC  1
+        0.31585136867803  1  709.00582516026986
+     3
+        0.36090941247571  3    5.29364469700985    6.52807056734071   -5.50226146754139
+                               4.19529003085839   -1.14877248169009
+                               0.99770768778135
+        0.30732477527299  3    1.63347683351258    1.65706711670668   -0.26391704933151
+                               0.78037093185524    1.98599563479157
+                              -2.50040093394082
+        0.33350743918317  2    3.20660361117644   -1.48846373028481
+                               1.71135028433087
+#
+# source: psppar_PBE_NR_MPC.Au; zatom=79; zion=33; date=20231215; pspcod=12; ixc=-101130
+Au GTH-MPC-PBE-q33
+       3    6   10   14
+        0.28044482859388  1   23.08556154084568
+    NLCC  1
+        0.19254387969760  1 4339.21468013634603
+     4
+        0.22577773239440  3   14.59410209653008   14.35460885927382  -12.40323679881997
+                               0.32739944796636    2.18375597779117
+                              13.36920610794461
+        0.21869970156176  3    1.26203418499454    0.96287028296869    1.28926980593834
+                               2.27343967651214   -1.30578795289945
+                              12.02948761032872
+        0.28825489167728  2    2.99498063324890    2.34638816064647
+                               0.32054529273801
+        0.21958587704622  1  -16.32282015375762

data/POTENTIAL_UZH

@@ -0,0 +1 @@
+POTENTIAL_UZH_2026.2

data/ri_rs_grid/Al_def2-tzvp-rs.ion

@@ -0,0 +1,478 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Al
+  sqr error : 7.364032138490654e-07
+  penalty   : 4.229096630724015e-19
+  n points  : 436
+</preamble>
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+       -1.562575826548632         -0.369193080622645         -10.09414150679611
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Ar_def2-tzvp-rs.ion

@@ -0,0 +1,504 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Ar
+  sqr error : 1.140032672238465e-07
+  penalty   : 2.588648269155323e-21
+  n points  : 436
+</preamble>
+<grid_points>
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+     -0.02218184357593981        0.01555322523681791         -6.227076643718653
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/As_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species As
+  sqr error : 1.099973639285015e-06
+  penalty   : 4.931344536791888e-21
+  n points  : 536
+</preamble>
+<grid_points>
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+      -0.1467796998933847       -0.07888660890947292         -8.791093439362641
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/B_def2-tzvp-rs.ion

@@ -0,0 +1,378 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species B
+  sqr error : 5.093481732788103e-07
+  penalty   : 1.99649606621379e-20
+  n points  : 336
+</preamble>
+<grid_points>
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+        1.645924896381909          1.327681966497645         -9.010292977179292
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Be_def2-tzvp-rs.ion

@@ -0,0 +1,378 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Be
+  sqr error : 1.165334819308465e-07
+  penalty   : 1.544079059037568e-17
+  n points  : 336
+</preamble>
+<grid_points>
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+        1.877980731535092         -1.215768768757157          11.16347639999797
+       -1.885937867109258           1.39125826789391         -11.12409553320795
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Br_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Br
+  sqr error : 1.684170327071221e-06
+  penalty   : 4.311178725059589e-22
+  n points  : 536
+</preamble>
+<grid_points>
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+)"
+
+
+
+

data/ri_rs_grid/C_cc-pvtz-rs.ion

@@ -0,0 +1,347 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  cc-pVTZ realspace grid (Bohr) for species C
+  n points  : 307
+</preamble>
+<grid_points>
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+)"
+
+
+
+

data/ri_rs_grid/C_def2-tzvp-rs.ion

@@ -0,0 +1,378 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species C
+  sqr error : 3.335824633306928e-07
+  penalty   : 2.489128859765823e-22
+  n points  : 336
+</preamble>
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+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Ca_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Ca
+  sqr error : 5.507020967393822e-07
+  penalty   : 1.476486646696034e-11
+  n points  : 536
+</preamble>
+<grid_points>
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+       -14.74537363696867        0.07062887580673523        -0.1747344998906617
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+        1.085351370955142         0.3250581882095037         -14.72763786054952
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Cl_def2-tzvp-rs.ion

@@ -0,0 +1,478 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Cl
+  sqr error : 2.801276973767686e-07
+  penalty   : 4.423688063516513e-23
+  n points  : 436
+</preamble>
+<grid_points>
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+       0.1218077593712444          6.557812805889053       -0.01768647966500972
+     -0.06518958984145912         -6.684578876259588       0.006918749713322321
+     -0.08180177551615063        0.09892253446851287          6.719240045640414
+      0.09526919568936471         0.1062455775657919         -6.746987695616545
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Co_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Co
+  sqr error : 2.21310626251597e-06
+  penalty   : 2.695765842013148e-20
+  n points  : 536
+</preamble>
+<grid_points>
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+       0.1756464815559613        -0.1328722859209313         -9.412097564926608
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Cr_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Cr
+  sqr error : 7.371668947676666e-06
+  penalty   : 1.318999393925844e-13
+  n points  : 536
+</preamble>
+<grid_points>
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+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Cu_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Cu
+  sqr error : 3.270393306629847e-06
+  penalty   : 5.413075276743474e-20
+  n points  : 536
+</preamble>
+<grid_points>
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+     -0.06847558238060374         0.0852308022046324         -9.593629033724888
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/F_def2-tzvp-rs.ion

@@ -0,0 +1,378 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species F
+  sqr error : 1.905526737366385e-07
+  penalty   : 3.08784157932398e-13
+  n points  : 336
+</preamble>
+<grid_points>
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+       -0.352233077925231         -1.393619384682379         -13.85802598305677
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Fe_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Fe
+  sqr error : 2.555759483796505e-06
+  penalty   : 2.492057054292137e-19
+  n points  : 536
+</preamble>
+<grid_points>
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+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Ga_def2-tzvp-rs.ion

@@ -0,0 +1,579 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Ga
+  sqr error : 1.523424817597176e-06
+  penalty   : 1.926409282549976e-18
+  n points  : 536
+</preamble>
+<grid_points>
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+      -0.1604585570621022        -0.3916772955266007         -10.42308742306413
+</grid_points>
+)"
+
+
+
+
+

data/ri_rs_grid/Ge_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Ge
+  sqr error : 1.457531589885463e-06
+  penalty   : 1.191434687369119e-19
+  n points  : 536
+</preamble>
+<grid_points>
+      -0.0763104357555689       -0.05717928210442113        0.09894350484341159
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+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/H_cc-pvtz-rs.ion

@@ -0,0 +1,207 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  cc-pVTZ realspace grid (Bohr) for species H
+  n points  : 167
+</preamble>
+<grid_points>
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+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/H_def2-tzvp-rs.ion

@@ -0,0 +1,178 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species H
+  sqr error : 6.239134422007024e-07
+  penalty   : 9.830708520256151e-23
+  n points  : 136
+</preamble>
+<grid_points>
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+        3.978591646756478         -3.745470275474244          3.854364927815283
+          3.5027874861621         -2.382325362877358          -5.15555162474973
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+       -3.159785277198654         -4.027783912332535           3.91687587720759
+       -2.973196995468781           -3.6629085247764         -3.677276218708017
+        7.023557063449501         -1.268441622108083         0.7327315371929585
+       -7.276487313381022          1.505075264128465         0.1725678662932084
+      0.03872733113535301          6.604561443953888        -0.8430874770179861
+        1.165180385948926         -6.725095131329835           0.32860753596807
+      -0.9198921590452458         0.6273748722982888          6.746196815020086
+       0.5074704985894842        -0.1886430394326983          -7.11743012671049
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/He_def2-tzvp-rs.ion

@@ -0,0 +1,142 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species He
+  sqr error : 7.129826117273749e-11
+  penalty   : 1.24523219212567e-24
+  n points  : 100
+</preamble>
+<grid_points>
+    -0.001670009413897497      0.0001232793791388136      -0.001126615121325596
+    -0.001663931516142279      0.0001223141133949328      -0.001127005871408942
+    -0.001663470331571468      0.0001249990161239064       -0.00113026472445575
+    -0.001664540110362237      0.0001206487385602854      -0.001130555877846806
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+      -0.3679322920793042        -0.3219251862236137         -0.780338723132018
+        0.176617968161583         0.7018577388953833          1.121332958592249
+       0.1767536644923293          1.389279279939383        -0.1944263697909299
+      -0.3049800936375301        -0.9432002372383187          1.595108901724397
+       0.3234780545829408        -0.3610470779142189         -1.558421078588988
+       0.5607672611464061        -0.8943868413304022         0.6055961580708247
+       0.8037590137627066        -0.3174735276698954        -0.8647195650772115
+       -0.177799911590111        -0.4681296090704526           1.19837476224414
+        -1.11798559385611        -0.2960241498597473        -0.5371333468999762
+       0.5861478612208167          1.605540183546502       -0.02179495142507946
+       0.5081952098888968         -1.431558466411818           0.13761078016623
+       -1.404956121700724        -0.2433631485431837         -0.201620643592077
+       -1.369488785147552         -1.013715305786492        0.01631356598353714
+        1.481663377763928        -0.1007545215047204        0.09117588313267734
+       -1.556454001328298         0.8103052691737714        -0.5268933184431239
+       -1.057613471926055          1.394675562213204         0.4731685259834578
+     -0.07039042154055108          -1.98420770398273        -0.4396566591508518
+       0.1916200039981634        -0.1414290350077792           1.64238810401243
+       0.1992227867288699       -0.09511425499211718          -1.84918706029589
+        1.756686437484382          1.259570242062795         0.3403845159857218
+      -0.9012199554871292         0.8468667187087394         -1.913132133837951
+        1.917752383256893        -0.1195223507692737         0.2026181784926903
+        1.404858282886762         -2.360177793986638         0.4699345508543673
+      -0.9062853099718386         0.6651551849550125          1.983649741280911
+      -0.8484012454973319          1.372227569988558         -1.797391439884563
+       -1.305573626303562         0.8821188567836545          1.939850307595451
+       -1.201980237807062           1.04120855479256         -1.971523857459224
+       -1.812671648022567        0.09072111839541426          1.580141017592722
+      -0.4302091380092546         0.7751582915838168         -3.230521561974375
+      -0.3029330103194032         -1.002438216021573          3.020861514857781
+       -1.481610602659573        0.02832407281426037         -2.774004623804956
+      -0.3498655670344292         -1.511388646718361          3.226909649022086
+       0.7882965025519276       0.005169920701535444         -3.301525260729174
+       -2.073769980362142         -0.197351797140747          2.241917842778074
+       0.3132372339140089        -0.2104314308328873         -2.554452770067715
+        1.872151206493249           2.05138738898466         0.9438547334114058
+        3.737604933791019         -1.489932662331737          -1.25067152372266
+       -1.113465637618543          3.177140605471426         0.3260412663463478
+      -0.5568728792841461         -2.316980379777331        -0.1727990501078725
+      -0.4428100613471803         0.9138665669713542          3.820388713854467
+       -1.085625265160621          2.533368827880321         -3.977549538379709
+        2.434023932544092         -0.297818945452927         0.6620294327060412
+       -2.299936692196501        -0.4832278558088103         -3.526216871761576
+       -1.107127303594021        -0.5720338652254248          4.642307932114599
+        0.477698576443443          1.136800575659921         -3.068609434083234
+      -0.7590551484257523         0.3613275942866436          3.006510376852883
+       -1.640458223100842         -0.552461676310504         -2.719887553795781
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/K_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species K
+  sqr error : 8.2775752285118e-07
+  penalty   : 3.055128599458185e-09
+  n points  : 536
+</preamble>
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+       0.7743962291533958          0.292993494485595          15.69764410226382
+        3.091850085195798          2.289986787940589         -15.41866963527557
+</grid_points>
+)"
+
+
+
+

data/ri_rs_grid/Kr_def2-tzvp-rs.ion

@@ -0,0 +1,578 @@
+R"(
+<license>
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>
+</license>
+<citations>
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+   J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+   J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+</citations>
+<preamble>
+  Def2-TZVP realspace grid (Bohr) for species Kr
+  sqr error : 1.403546394278328e-06
+  penalty   : 8.56083150815702e-23
+  n points  : 536
+</preamble>
+<grid_points>
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