comp-chem/cp2k - Forgejo: Beyond coding. We Forge.

mirror of https://github.com/cp2k/cp2k.git synced 2026-07-21 06:25:15 -04:00

Author	SHA1	Message	Date
SY Wang	39eddeee7a	Toolchain: Update libxs* and DBCSR; fix CUDA/HIP package discovery (#5472 )	2026-06-28 22:15:19 +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
Taillefumier Mathieu	fa3fa498c3	Fix performance regression in the grid backend (#5471 ) Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2026-06-27 14:38:46 +02:00
SY Wang	3b4514f196	GauXC/SKALA: Handle empty atom chunks in MPI runs (#5440 )	2026-06-27 11:44:36 +02:00
Augustin Bussy	708cd67847	XAS_TDP\| Bug fix in Q = 1 - SP projector (#5470 )	2026-06-27 11:43:36 +02:00
SY Wang	cf1540c906	Toolchain cleanup: Follow-up fix and enhancement (#5468 )	2026-06-27 11:41:52 +02:00
SY Wang	ab143295cb	CMake: Reformat status summary (#5466 )	2026-06-27 11:39:25 +02:00
SY Wang	b76ce4ef50	Toolchain cleanup: Remove unused flags (stage0-2) (#5463 )	2026-06-26 12:17:11 +02:00
SY Wang	9abfe98c3b	Revise export-ignore in .gitattributes (#5464 )	2026-06-26 12:16:30 +02:00
SY Wang	1bd8e1629d	GauXC: Split regtests and add slow tests suppression (#5465 )	2026-06-26 12:15:14 +02:00
SY Wang	1e0ab71985	Docker: Improve Spack image build caching (#5462 )	2026-06-25 16:28:47 +02:00
SY Wang	02e5e7c6ee	Toolchain cleanup: Remove unused flags (stage3-6) (#5459 )	2026-06-25 16:27:58 +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	6ab90febad	Sync CMake configuration to cp2kConfig.cmake (#5458 )	2026-06-25 12:45:15 +02:00
Frederick Stein	a0c7eec525	Add hint regarding missing FFTW3 (#5454 )	2026-06-25 11:26:47 +02:00
SY Wang	c04ca93c7f	Toolchain cleanup: Remove unused flags (stage7-9) (#5447 )	2026-06-25 11:23:37 +02:00
Hans Pabst	701334031c	Code comments on top of #5353 (#5457 )	2026-06-25 11:23:04 +02:00
SY Wang	4af04f499e	toolchain/build_cp2k.sh: Write module environment to cp2k_env if exists (#5456 )	2026-06-25 10:12:55 +02:00
Matthias Krack	f18113f003	Sync local exchcxx spack recipe with upstream version (#5450 )	2026-06-25 10:04:24 +02:00
Matthias Krack	97c7ba5dd8	Sync local libxs spack recipe with upstream version (#5453 )	2026-06-25 10:02:04 +02:00
Frederick Stein	e8f5963d8d	Remove the single-precision option for full matrices (#5448 )	2026-06-25 00:08:30 +02:00
Matthias Krack	476f3006db	Sync local gau2grid spack recipe with upstream version (#5451 )	2026-06-24 20:45:21 +02:00
Matthias Krack	12a514f0bd	Sync local integratorxx spack recipe with upstream version (#5452 )	2026-06-24 20:44:35 +02:00
SY Wang	23252ab802	Revise k-points documentation (#5435 )	2026-06-24 18:08:30 +02:00
Juerg Hutter	353aefe660	Integrated (absolute) spin density: correct output for GAPW (#5449 )	2026-06-24 16:51:14 +02:00
Juerg Hutter	4b4ae76f9d	MAO output (#5443 )	2026-06-24 14:52:20 +02:00
Matthias Krack	cd1e3d7b65	Update GauXC to dev20260608 (#5445 )	2026-06-24 13:58:07 +02:00
SY Wang	f3f9c0959e	Toolchain: Move libFCI installation to stage7 (#5442 )	2026-06-24 13:27:56 +02:00
Ole Schütt	16a96a07a2	CODEOWNERS: Allow everyone to add new source files (#5444 )	2026-06-24 10:58:50 +02:00
Ole Schütt	af486029db	Add CODEOWNERS (#5431 )	2026-06-24 09:39:30 +02:00
SY Wang	9ac56287d5	README.md: Update installation docs and binary paths (#5438 )	2026-06-24 09:38:54 +02:00
SY Wang	5fdc47cff4	Toolchain: Add Eigen3 and Remove FindLibint2.cmake (#5427 )	2026-06-23 21:49:03 +02:00
RitajTyagi	2894a3be3d	RIRS: Improve RI-RS GW implementation, enable Γ-point calculation for large cells and integrate compile-time fix (#5429 ) Co-authored-by: Ritaj Tyagi <ritaj@pc1022553194.uni-regensburg.de>	2026-06-23 21:46:58 +02:00
SY Wang	60d41ebace	Docker: Remove Spack profile from cmake_cp2k.sh (#5436 )	2026-06-23 21:46:09 +02:00
Taillefumier Mathieu	63bb4b1a93	Fix a race condition in the grid backend (#5437 ) Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2026-06-23 21:45:14 +02:00
Matthias Krack	e32986a768	Fix syntax error (#5432 )	2026-06-23 17:37:26 +02:00
Ole Schütt	06a6a83eab	Relocate cmake_cp2k.sh and test matcher classes (#5433 )	2026-06-23 13:28:58 +02:00
Dynamics of Condensed Matter	3c69fd194f	Support native-grid SKALA GAPW stress and k-points (#5421 ) Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>	2026-06-22 21:41:30 +02:00
Ole Schütt	49a1a0f24d	offload: Complete removal of libxstream from mempool (#5417 )	2026-06-22 19:44:46 +02:00
Matthias Krack	1efcb7b067	Fix typos (#5430 )	2026-06-22 18:23:07 +02:00
Ole Schütt	2f0b7ede70	Adjust tolerances of H2_NATIVE_SKALA_GPW_STRESS.inp:M072 and H2_NATIV… (#5428 )	2026-06-22 15:42:24 +02:00
Matthias Krack	1efe93f5c2	Fix image tag generation (#5425 )	2026-06-22 14:19:06 +02:00
Max Graml	2085e8ca3a	RIRS-GW: optimize OMP parallelization (#5399 ) Co-authored-by: Claude <noreply@anthropic.com>	2026-06-22 14:09:38 +02:00
HE Zilong	fc8b99b17a	Reftraj: parse extxyz for cell and deprecate `EVAL_ENERGY_FORCES`/`EVAL_FORCES` (#5401 )	2026-06-22 14:07:26 +02:00
SY Wang	adc2cbe104	Use pdbg for Rawhide tester (#5419 )	2026-06-22 13:28:55 +02:00
SY Wang	12598fa817	Toolchain: Block installation of pre-built libtorch for MKL path (#5424 )	2026-06-22 12:12:00 +02:00
SY Wang	7fec14f9c5	Fix MKL target selection for Intel-threaded BLAS (#5418 )	2026-06-22 12:06:37 +02:00
Ziwei Chai	fadf84a243	Add new Pulay density mixing for grand canonical calculations (#5407 )	2026-06-22 12:01:09 +02:00
Taillefumier Mathieu	efe242d354	grid: Clean up GPU backend and fix race condition (#5338 ) Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2026-06-22 11:58:47 +02:00

1 2 3 4 5 ...

23778 commits