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	b07e6de83f	Docs: Clean old-Makefile mentions (#5541 )	2026-07-07 11:46:50 +02:00
hforbert	fe787632bd	add BCMD to upcoming changelog (#5542 )	2026-07-06 16:34:17 +02:00
Matthias Krack	be0a27374c	Enable spack build with libgint (#5524 )	2026-07-06 16:12:20 +02:00
Matthias Krack	c7767d20a3	Append version tag to UZH database files (#5520 )	2026-07-06 14:31:23 +02:00
HE Zilong	473752caaa	Emit a warning in CIF file about the tentative part of its format (#5536 )	2026-07-06 11:19:52 +02:00
SY Wang	0ff4726358	Toolchain: Drop obsolete --without-slurm for MPICH (#5535 )	2026-07-06 11:13:08 +02:00
SY Wang	291bd4d74a	Re-enable QS/regtest-negf-xtb-1 test (#5532 )	2026-07-06 11:12:15 +02:00
SY Wang	dd16820ba1	Docs: Clarify Wannier90 SCF MO reuse requirements (#5531 )	2026-07-06 11:10:43 +02:00
Ole Schütt	40fb6157bf	Docker: Disable PyTorch in generic toolchain tester (#5529 )	2026-07-04 23:43:37 +02:00
SY Wang	f3e23541e8	Docker: Disable GauXC in generic toolchain tester (#5516 )	2026-07-04 20:47:16 +02:00
SY Wang	b95687185d	Docker: Fix Intel testers (#5517 )	2026-07-04 20:42:51 +02:00
Taillefumier Mathieu	f50e850e17	[cmake] Cleanup accross the entire build system (#5527 ) Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2026-07-04 20:36:14 +02:00
SY Wang	c75d734d70	Docs: Release Notes {part, draft} (#5526 )	2026-07-04 20:30:46 +02:00
Frederick Stein	c24029e761	Some fixes to the development wiki (#5525 )	2026-07-03 20:53:24 +02:00
Ole Schütt	8527535a81	Docs: Add changelog (#5523 )	2026-07-03 18:42:59 +02:00
Ole Schütt	6d9f5ac9a2	Docs: Reduce footprint of development section in navbar (#5521 )	2026-07-03 13:54:18 +02:00
Matthias Krack	3c90c97729	Apply ELPA patch from toolchain also in spack builds	2026-07-03 12:51:59 +02:00
Matthias Krack	a2d013d033	Remove obsolete dependency	2026-07-03 12:49:25 +02:00
HE Zilong	d275998fba	Precommit: check for `CPASSERT(.FALSE.)`, and empty `CPABORT()` (#5491 )	2026-07-03 12:09:01 +02:00
Max Graml	bfcb1ea1d6	BSE: update references (#5515 )	2026-07-03 11:19:09 +02:00
Frederick Stein	1f9fd2c165	Migrate development-related wiki pages (#5503 )	2026-07-02 20:29:31 +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	2c0c9dd7bf	Libxc: Skip duplicate functional IDs when adding input sections (#5514 )	2026-07-02 15:27:24 +02:00
Marcello Puligheddu	de7340f8be	PR for adding libGint to CP2K (#5446 )	2026-07-02 14:30:11 +02:00
Matthias Krack	3a6a80ebfc	pytorch 2.12.0 -> 2.12.1 (#5507 )	2026-07-02 12:20:55 +02:00
SY Wang	6bd99e96c6	Libxc: Preserve aliases when registering XC functional sections (#5510 )	2026-07-02 12:20:38 +02:00
SY Wang	5976d25a45	Spack: Remove `+dlaf` from SIRIUS requirement (#5499 )	2026-07-01 18:37:51 +02:00
SY Wang	906b8b3f0a	Toolchain: Remove parse_if.py (#5498 )	2026-07-01 17:46:21 +02:00
SY Wang	701d1e8c46	[CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING	2026-07-01 16:37:23 +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
Ziwei Chai	2c8265a529	Add Andreussi's Solvent Aware SCCS method (#5495 )	2026-07-01 15:18:53 +02:00
SY Wang	9fc3e74bfe	Reorganize dependency and electronic-structure documentation (#5481 )	2026-07-01 13:23:20 +02:00
Max Graml	2cf3252f98	Fix SCF_GUESS EHT abort under OT (#5502 )	2026-07-01 12:37:57 +02:00
Ziwei Chai	23ff2abb53	Add grand canonical SCF for slab models (#5467 ) Co-authored-by: Ole Schütt <ole@schuett.name>	2026-07-01 12:23:41 +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	eb4986017d	Update local spack recipe for libxsmm to v2.0.0 This commit contains the following: - Version synchronization of dbcsr and libxsmm - Simplification of the local spack recipe	2026-07-01 06:47:44 +00:00
SY Wang	0d88fc2a8e	Toolchain: Download libxsmm from cp2k.org (#5493 )	2026-06-30 13:32:13 +02:00
SY Wang	faf9aae912	Toolchain: Update ELPA patch and libxsmm version (#5490 )	2026-06-30 09:28:30 +02:00
Ole Schütt	9aade48c25	Tests: Rerun tests that only barely clear the slowness threshold (#5484 )	2026-06-29 17:15:06 +02:00
SY Wang	cbb202218e	CMake: Move GPU architectures setup before calling find_package(dbcsr) (#5483 )	2026-06-29 15:39:04 +02:00
Matthias Krack	88e874441f	Fix cleaning of the folders build and install (#5487 )	2026-06-29 14:26:35 +02:00
Matthias Krack	5576033f5b	Increase timeouts and timelimits for CSCS CI jobs (#5486 )	2026-06-29 13:49:05 +02:00
Ole Schütt	1ee2fa6ca7	Toolchain: Download libxs, libxstream, and DBCSR from cp2k.org (#5485 )	2026-06-29 13:44:50 +02:00
Taillefumier Mathieu	ba9180c884	Reordering of coefficients calculations (#5478 ) Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2026-06-29 11:27:53 +02:00
Ole Schütt	9b6721164e	CODEOWNERS: Add /make_cp2k.sh to Spack team (#5480 )	2026-06-29 10:51:04 +02:00
HE Zilong	31876b56ae	Reftraj: add option to wrap coordinates before calculation (#5479 )	2026-06-28 22:20:33 +02:00
Matthias Krack	ed4c696b7e	make_cp2k.sh: add --build_path flag (#5477 )	2026-06-28 22:19:02 +02:00
SY Wang	392e7d2ee1	CMake: Remove duplicated option setting (#5473 )	2026-06-28 22:16:04 +02:00

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23778 commits