Jiacheng Xu
71c3ab0c0b
build: drop UCC requirement for cuSOLVERMp 0.7+ ( #5618 )
2026-07-24 11:35:44 +02:00
xysun
a0df33dd6a
Add MACE support interface ( #5580 )
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Co-authored-by: Ole Schütt <ole@schuett.name>
2026-07-20 23:42:41 +02:00
Stefano Battaglia
ad1d558f05
refactor: Remove OneDFT branding from GauXC interface ( #5563 )
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Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
2026-07-10 09:05:04 +02:00
SY Wang
b07e6de83f
Docs: Clean old-Makefile mentions ( #5541 )
2026-07-07 11:46:50 +02:00
Marcello Puligheddu
de7340f8be
PR for adding libGint to CP2K ( #5446 )
2026-07-02 14:30:11 +02:00
SY Wang
9fc3e74bfe
Reorganize dependency and electronic-structure documentation ( #5481 )
2026-07-01 13:23:20 +02:00
Frederick Stein
d31e8a02de
Add the hint regarding FFTW to the description of libraries ( #5461 )
2026-06-25 15:17:07 +02:00
SY Wang
12598fa817
Toolchain: Block installation of pre-built libtorch for MKL path ( #5424 )
2026-06-22 12:12:00 +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
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
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
919a8b9f61
GauXC: improve molecular OneDFT/SKALA support and validation ( #5260 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-21 23:48:17 +02:00
Dynamics of Condensed Matter
b8318cf64b
Follow up GauXC/SKALA integration after #5084 ( #5244 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-19 16:05:06 +02:00
Franz Pöschel
1dd88fb0fa
[WIP] Skala functional via GauXC for XC energy evaluation using deep learning models ( #5084 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-18 18:37:12 +02:00
Dynamics of Condensed Matter
8039b896f5
cuSOLVERMp: allow scheduler GPU binding ( #5227 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-17 18:29:39 +02:00
Dynamics of Condensed Matter
c523002d91
Add LibFCI active-space solver ( #5167 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-12 19:36:10 +02:00
Dynamics of Condensed Matter
c7270bbdb5
Diagonalization: add opt-in direct generalized eigensolvers ( #5108 )
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Co-authored-by: DCM-Uni-Paderborn <DCM-Uni-Paderborn@users.noreply.github.com>
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-05 16:26:45 +02:00
SY Wang
3a22a26910
Toolchain SIRIUS ( #5098 )
2026-04-26 22:07:14 +02:00
SY Wang
5fb5ea801f
MPICH 4.3.2 -> 5.0.1 ( #5036 )
2026-04-13 12:45:15 +02:00
SY Wang
c957a64971
Fix issues regarding native DFT-D4 codes ( #5030 )
2026-04-01 17:23:28 +02:00
Growl
a28318810d
Update documentation about dependencies
2026-03-17 11:16:36 +01:00
Ole Schütt
4e03334606
precommit: Update Python packages and re-format
2026-02-24 17:11:52 +01:00
Jiří Vyskočil
e7b8a776ce
Add NCCL support for CuSolverMP
2026-02-02 16:17:48 +01:00
SY Wang
e644ccc3b3
Toolchain: Several tweaks and fixes
2026-02-02 12:30:54 +01:00
Hans Pabst
ffde6a3702
ELPA: compile-time choice for solver-kind
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- For the OpenCL based GPU code-path, or by choice, ELPA may not be built with GPU support.
- Introduced __NO_OFFLOAD_ELPA to allow CPU-only ELPA (related to #4617 ).
- Allow compile-time selection of ELPA solver-kind (1-stage vs 2-stage).
- For ELPA/SYCL, use 1-stage ELPA solver by default for the time being.
- ELPA/SYCL (MKL in general?) has an index-fix currently only in a branch.
Index/ILP issue (undefined behavior):
- ELPA eventually mismatches index-kinds (LP64 vs ILP64 when linking BLAS/MKL).
- For static linkage it usually does not not matter (at least CPU-only).
- CP2K links the correct BLAS flavor (SO and GPU-build may be affected?).
- ELPA 2-stage may be even affected beyond MKL (or for GPU in general).
- ELPA 1-stage is apparently not affected by index issue.
2026-01-09 10:44:52 +01:00
Franz Pöschel
7c648bcc1f
Add openPMD output
2026-01-06 12:57:32 +01:00
Ole Schütt
ec136938e7
CMake: Remove defunct option CP2K_USE_STATIC_BLAS
2026-01-04 21:57:54 +01:00
antalik
ee2a10ba22
Add interface to the MiMiC framework for multiscale simulations
2025-12-28 15:00:33 +01:00
Ole Schütt
f0e047f783
Docs: Emphasis links to tech section in build-from-source.md
2025-12-27 17:45:13 +01:00
Taillefumier Mathieu
ab76537063
[cmake] Added CRAY power management counters support
2025-12-20 10:52:32 +01:00
Ole Schütt
449fa423b8
Remove flag __FFTW3_UNALIGNED
2025-12-19 15:01:55 +01:00
Ole Schütt
a53587514b
Docs: Move content from INSTALL.md to manual and adopt to CMake
2025-12-18 17:44:29 +01:00
Rocco Meli
ff5662e350
Improve DLA-Future integration
2025-04-30 19:44:01 +02:00
Ole Schütt
308a163a4a
Docs: Also look for keyword mentions in other subdirs
2024-12-20 13:50:23 +01:00
Rocco Meli
5763cb8a56
DLA-Future Documentation
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Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
2024-12-20 11:59:26 +01:00
