SY Wang
e0f0c17926
Adjust regtests and ignore tblite SCC mixer residual for OT/LS_SCF ( #5357 )
2026-06-06 00:14:32 +02:00
Dynamics of Condensed Matter
78cce949b3
Revert PR 5351 ( #5358 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-06-05 22:21:03 +02:00
Hans Pabst
2e4a83415a
Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM ( #5343 )
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* LIBXS (https://libxs.readthedocs.io/ ) foundational library.
- Implements SMMs with different JIT providers, e.g., MKL-JIT.
- LIBXSMM only provides kernels (reg. upstream version).
* LIBXSTREAM (https://libxstream.readthedocs.io/ ).
- Revised OpenCL backend now formally separate.
* CMake and Toolchain
- Eliminated mkl_sequential/mkl_gnu_thread mismatch.
- Toolchain adjusted for libxs/libxstream/libxsmm.
- Case-insensitive CP2K_USE_ACCEL.
DBCSR originally wanted lower case.
This is to harmonize with DBCSR.
- Allow CP2K's FYPP to be used for DBCSR.
This enables DBCSR Tarball versions.
* Regenerated all Docker recipes.
- This make FYPP available for DBCSR build.
- This enables DBCSR Tarball versions.
2026-06-05 20:23:52 +02:00
Dynamics of Condensed Matter
446a0bc27e
Keep GPU grid classification consistent ( #5351 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-06-05 17:35:06 +02:00
Dynamics of Condensed Matter
39800b25ec
Enable SKALA GAPW pseudopotential energy calculations ( #5350 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-06-05 17:34:17 +02:00
rrullan
5b4bf874c7
Open-Shell implementation of ALMO ( #5345 )
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Co-authored-by: Stephan Steinmann <67366413+ssteinma@users.noreply.github.com>
2026-06-05 17:01:19 +02:00
Juerg Hutter
0ad2206467
Fix output unit handling for EC modules. ( #5356 )
2026-06-05 13:31:50 +02:00
SY Wang
7c237e455b
Install SIRIUS for CUDA testers ( #5355 )
2026-06-05 13:25:58 +02:00
SY Wang
d41503088a
Smearing: various fixes ( #5354 )
2026-06-05 13:24:39 +02:00
SY Wang
06f838dc4a
Toolchain: Revise default behaviors ( #5347 )
2026-06-04 17:25:12 +02:00
Hans Pabst
0d07625766
DBM: fixes and code cleanup ( #5353 )
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- Avoid excessive scans (hashtable_insert/dbm_shard_lookup).
- Fixed upload_pack and improved meta-data.
- Fixed data race in dbm_maxeps.
- Improved comm slightly. Avoid allt2all to figure out data amount.
This was an open TODO in the code.
2026-06-04 13:37:19 +02:00
Hans Pabst
76dcc75b62
OFFLOAD: slightly revised init/deinit ( #5352 )
2026-06-04 13:36:27 +02:00
Ole Schütt
8dea62cad1
Reorganize dashboard and reduce Spack testing cadence ( #5344 )
2026-06-03 23:47:56 +02:00
Matthias Krack
7fabd04827
Install GauXC Skala with spack ( #5269 )
2026-06-03 17:24:08 +02:00
SY Wang
78a7633e0d
Reorganize electronic-structure analysis docs ( #5341 )
2026-06-03 14:28:43 +02:00
SY Wang
49523fb0eb
Nest PDOS controls inside DOS print section and add documentation ( #5335 )
2026-06-02 11:40:05 +02:00
Ole Schütt
e9e4980e05
Adjust tolerance of simple_non-ortho_grid_dgemm.inp ( #5336 )
2026-06-01 22:30:40 +02:00
Franz Pöschel
23153d14b2
Fix builds without libtorch ( #5333 )
2026-06-01 20:04:00 +02:00
SY Wang
45bd6cb1d1
Refactor DOS and PDOS input sections and output options ( #5326 )
2026-06-01 17:34:34 +02:00
Ole Schütt
afa401ae9a
Tests: Add libint to requirements of auto-ref dirs ( #5332 )
2026-06-01 16:58:39 +02:00
SY Wang
7c86815ba8
Add a warning regarding SCCS with k-points ( #5330 )
2026-06-01 12:50:11 +02:00
SY Wang
8b3d8f24eb
Fix CMake config issue as behavior of finding pace changes ( #5331 )
2026-06-01 12:37:45 +02:00
Dynamics of Condensed Matter
d5c4d393fe
Add native-grid SKALA CUDA atom chunk controls ( #5323 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-31 23:29:09 +02:00
SY Wang
a64d610e39
Spack [pace]: Use upstream CMake install rules instead ( #5328 )
2026-05-31 20:17:32 +02:00
Ole Schütt
f06fd7fe03
Docker: Disable GauXC for toolchain ARM builds ( #5327 )
2026-05-31 20:15:46 +02:00
Dynamics of Condensed Matter
ec1c78fe08
Reject NLCC with native-grid Skala ( #5325 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-31 17:17:29 +02:00
Taillefumier Mathieu
d7d0232213
Grid improvements ( #5277 )
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Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
2026-05-31 15:24:48 +02:00
HE Zilong
71c7144468
Fix some format and convention of WRITE statements in cp_lbfgs.F ( #5324 )
2026-05-31 14:38:29 +02:00
SY Wang
db060cbc84
Toolchain: lammps-pace (ACE) 2023.11.25.fix2 -> 2025.12.4.p1 ( #5320 )
2026-05-31 14:37:26 +02:00
Ole Schütt
2d9c73baf3
Toolchain: Download tblite from cp2k.org ( #5322 )
2026-05-31 14:36:45 +02:00
Dynamics of Condensed Matter
59397cdcc8
Handle periodic image coordinates for native-grid SKALA ( #5321 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-31 13:29:29 +02:00
SY Wang
1446772304
CMake: Fix libint2 Fortran module finding ( #5317 )
2026-05-31 12:05:28 +02:00
Dynamics of Condensed Matter
acf1d0e357
Add native GPW Skala grid evaluation ( #5319 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-31 09:05:59 +02:00
Dynamics of Condensed Matter
099792108e
Add conservative AUTO default for cell canonicalization ( #5318 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-30 20:11:58 +02:00
Ole Schütt
bff9b1f227
Docker: Disable GauXC for toolchain cuda builds ( #5316 )
2026-05-29 18:44:43 +02:00
annahehn
75e331fa99
Printout for interface with ROSE (Lukas Guhl) ( #5302 )
2026-05-29 18:44:04 +02:00
Dynamics of Condensed Matter
44edd53b36
Fix high-l real spherical harmonic rotations ( #5313 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-29 16:12:41 +02:00
Johann Potot.
c046af2178
autodetection reference functional ( #5296 )
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Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
2026-05-29 15:56:36 +02:00
HE Zilong
8c4b069db3
Dimer: add control of initialization method and implement read from molden ( #5312 )
2026-05-29 14:40:08 +02:00
Shridhar Shanbhag
1d38d6d94d
Regtesting for secondary output files ( #5315 )
2026-05-29 14:37:11 +02:00
Dynamics of Condensed Matter
df7755d011
Fix periodic e-field force prefactors ( #5308 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-29 00:40:54 +02:00
Dynamics of Condensed Matter
8c42d232ef
Avoid full k-point symmetry for skew cells ( #5309 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-28 21:16:39 +02:00
Dynamics of Condensed Matter
48c63364e3
Canonicalize general input cells consistently ( #5307 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-28 00:09:27 +02:00
SY Wang
3ba675f68a
Add a clear warning message regarding USE_PREV_RHO_R ( #5304 )
2026-05-27 23:10:08 +02:00
SY Wang
ddfed05c5a
Implement k-point PDOS with Lowdin projections ( #5299 )
2026-05-27 23:09:27 +02:00
SY Wang
cdd8209268
Improve MD step header output ( #5306 )
2026-05-27 23:08:02 +02:00
SY Wang
0cecd9b435
Fix current coding conventions issues ( #5305 )
2026-05-27 23:07:30 +02:00
Dynamics of Condensed Matter
d000247bb9
Avoid full k-point symmetry for noncanonical cells ( #5301 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-27 21:37:09 +02:00
Dynamics of Condensed Matter
310d93447c
Fix USE_PREV_RHO_R density rebuild ( #5300 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-27 15:45:08 +02:00
SY Wang
18dd494853
toolchain/build_cp2k.sh: Improve logging and add "--rebuild-only" flag ( #5294 )
2026-05-27 11:00:22 +02:00
