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23778 commits 34 branches 26 tags 443 MiB
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126 commits

Author SHA1 Message Date
Matthias Krack
c835e6b7b6
Disable DLA-Future only with MPICH (#5578) 2026-07-11 16:53:23 +02:00
Matthias Krack
b7af1c16c0
Simplify spack recipe for libfci (#5562) 2026-07-09 16:58:20 +02:00
SY Wang
345b391c5e
make_cp2k.sh: Use Spack v1.2.0 (#5546) 2026-07-08 12:39:19 +02:00
Matthias Krack
6d68f17818
Update usage doc and version for make_cp2k.sh (#5543) 2026-07-08 11:06:37 +02:00
Matthias Krack
be0a27374c
Enable spack build with libgint (#5524) 2026-07-06 16:12:20 +02:00
SY Wang
0a0a847578
Set OpenMPI default binding policy to none via environment variable (#5511) 2026-07-02 16:08:38 +02:00
SY Wang
5976d25a45
Spack: Remove +dlaf from SIRIUS requirement (#5499) 2026-07-01 18:37:51 +02:00
SY Wang
17c8f72c4c
make_cp2k.sh: Avoid expanding unset SPACK_ENV (#5506) 2026-07-01 16:31:07 +02:00
Matthias Krack
14b73dafd1
Add local spack recipe for libxstream (#5501) 2026-07-01 16:13:06 +02:00
SY Wang
e6548e2930
make_cp2k.sh: resume interrupted dependency builds (#5497) 2026-07-01 11:08:40 +02:00
Matthias Krack
620e8b13eb
Detect SKALA model path only if gauxc is found 2026-07-01 06:48:46 +00:00
Matthias Krack
88e874441f
Fix cleaning of the folders build and install (#5487) 2026-06-29 14:26:35 +02:00
Matthias Krack
ed4c696b7e
make_cp2k.sh: add --build_path flag (#5477) 2026-06-28 22:19:02 +02:00
Matthias Krack
871dbd59fb
Spack: Switch to dbcsr 2.10.0 (#5475) 2026-06-28 06:48:27 +02:00
Matthias Krack
38657c2321
Spack: switch to libxs 1.0.0 (#5474) 2026-06-27 22:26:19 +02:00
SY Wang
948aa9e1c1
Docker [Spack]: Default to system GCC and enable Rawhide ssmp testing (#5409) 2026-06-20 23:47:26 +02:00
Matthias Krack
f229b202dd
Add local spack recipe for libxs (#5366) 2026-06-06 23:20:56 +02:00
Matthias Krack
7fabd04827
Install GauXC Skala with spack (#5269) 2026-06-03 17:24:08 +02:00
Matthias Krack
5a6c0a78a3
Revise static build (#5261) 2026-05-22 15:05:42 +02:00
Matthias Krack
3a68eb34aa
Drop local spack recipe for tblite; disable bytecode generation (#5255) 2026-05-20 13:31:36 +02:00
Matthias Krack
c0b4819b30
Disable feature GauXC for Spack/CMake builds and (#5254) 2026-05-20 11:58:28 +02:00
Matthias Krack
1641128544
Add feature flag for libfci to make_cp2k.sh (#5185) 2026-05-13 18:00:49 +02:00
Matthias Krack
4104e3fc41
Use base image ubuntu 26.04 and gcc 14 as default for the spack tester (#5154) 2026-05-09 21:45:11 +02:00
Matthias Krack
59927b9229
make_cp2k.sh: Introduce --use_cache flag (#5149) 2026-05-08 09:59:03 +02:00
Matthias Krack
565e00f97f
Fix Cray tester (#5135) 2026-05-06 09:56:12 +02:00
Matthias Krack
81d4c4d8b9
Fix example printout (#5133) 2026-05-05 14:24:47 +02:00
Matthias Krack
5ce8c4d842 Drop keepalive for spack dbg tester 
- The LeakSanitizer (LSAN) does not work properly in that mode
- Print used LSAN options for dbg tester
- Introduce IMAGE_TAG variable in make_cp2k.sh
 2026-04-24 15:16:15 +02:00
Matthias Krack
9c39c24774 Use definition of last flag occurrence 2026-03-30 16:27:53 +02:00
Matthias Krack
d5892a0e67 Fix logic for dependency between deepmd and libtorch 2026-03-28 05:51:26 +01:00
Growl
f4bd8eca22 Apply outside "-ef/-df" logic 2026-03-28 00:16:54 +01:00
Growl
8a6febacc1 Spack: Disable standalone dftd4 when tblite is enabled 2026-03-28 00:16:54 +01:00
Matthias Krack
bc1bef0758 Print OS information if available 2026-03-26 11:06:27 +01:00
Matthias Krack
7b94146043 Add flag for building a static CP2K library in make_cp2k.sh 2026-03-25 16:11:45 +01:00
SY Wang
5a6802b4bc
Toolchain: OpenMPI 5.0.9 -> 5.0.10 (#4995) 2026-03-24 10:00:35 +01:00
Growl
64b2f279eb Simplify CMake options output in toolchain 2026-03-19 12:37:54 +01:00
Matthias Krack
23d6dbe1c2 Exclude PEXSI with GCC 15 always 2026-03-11 19:22:13 +01:00
Matthias Krack
c6abaaea11
Remove unused option and update messages (#4934) 2026-03-11 15:32:57 +01:00
Matthias Krack
9a4037812a
Use pre-built libint archive with spack (2.11.2 -> 2.13.1) (#4923) 2026-03-08 06:44:57 +01:00
Matthias Krack
10a8bd2f78 Drop additional layer of parallelism (make) for building the dependencies with spack 
Rely completely on spack's internal parallelisation approach.
See issue #4860 and PR draft #4914.
 2026-03-06 11:46:45 +01:00
Matthias Krack
d4a3af1188 Add flag for maximum number of packages built by spack 2026-03-06 11:46:45 +01:00
Matthias Krack
dca1a64c47 Do not enforce the use of externals with CUDA any longer 2026-03-05 13:33:22 +01:00
Matthias Krack
52e9c85c0d make_cp2k.sh 1.6: Enable dbg builds 2026-03-03 18:46:38 +01:00
Matthias Krack
0ec2378a6c Fix typo; drop prerequisite for test run 2026-03-01 15:22:04 +01:00
Matthias Krack
4d40f9cc73 Fix spack recipe file for CUDA build 2026-02-28 14:12:41 +01:00
Matthias Krack
07b1930b13 Add GPU and CUDA compatibility checks; do not build libfabric with CUDA 2026-02-27 14:49:38 +01:00
Matthias Krack
23351c359f Allow GPU selection by CUDA arch number 2026-02-27 06:23:52 +01:00
Matthias Krack
e9d504f5c1 Use mpiexec in command example 2026-02-26 20:35:03 +01:00
Matthias Krack
db02cc849e Remove feature gdrcopy when CUDA is disabled 2026-02-26 20:35:03 +01:00
Matthias Krack
d7e922a052 Allow feature selection for static binary builds 2026-02-26 20:35:03 +01:00
Matthias Krack
03322a09a5 Revise CUDA activation for libfabric 2026-02-26 20:35:03 +01:00