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

mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00

Author	SHA1	Message	Date
SY Wang	88ac9fdbaa	tblite v0.7.0 and trexio v2.6.1 (#5591 )	2026-07-28 10:07:24 +02:00
SY Wang	79ce675bd2	Drop local Spack recipe of libxsmm (#5594 )	2026-07-27 10:59:23 +02:00
SY Wang	2a9776c2cd	Libxc 7.1.1 -> 7.1.2 (#5612 )	2026-07-21 10:43:21 +02:00
SY Wang	290501bb7f	Libxc 7.0.0 -> 7.1.1 (#5607 )	2026-07-20 17:55:05 +02:00
Matthias Krack	c835e6b7b6	Disable DLA-Future only with MPICH (#5578 )	2026-07-11 16:53:23 +02:00
Matthias Krack	113a7dbab1	Update local spack recipe for gauxc (#5574 )	2026-07-10 18:09:11 +02:00
Matthias Krack	e2d766a6da	Drop local spack recipe for dbcsr (#5576 )	2026-07-10 16:14:53 +02:00
Matthias Krack	61b9195a45	Drop local spack recipe for libfci (#5567 )	2026-07-09 20:53:15 +02:00
Matthias Krack	b7af1c16c0	Simplify spack recipe for libfci (#5562 )	2026-07-09 16:58:20 +02:00
Matthias Krack	f7216f7eed	Drop local spack recipes for elpa, exchcxx and gau2grid (#5561 )	2026-07-09 12:13:12 +02:00
Matthias Krack	0ea840e1ab	Drop local spack recipe for IntegratorXX (#5558 )	2026-07-09 09:14:13 +02:00
Matthias Krack	39e6d08f13	Drop local spack recipe for libxs (#5556 )	2026-07-08 15:18:04 +02:00
SY Wang	345b391c5e	make_cp2k.sh: Use Spack v1.2.0 (#5546 )	2026-07-08 12:39:19 +02:00
Matthias Krack	e9dba43327	elpa 2026.02.001 -> 2026.02.002 (spack) (#5554 )	2026-07-08 10:58:30 +02:00
Matthias Krack	ffd91bc41a	plumed 2.10.0 -> 2.10.1 (bug fix release) (#5551 )	2026-07-08 09:48:43 +02:00
Matthias Krack	be0a27374c	Enable spack build with libgint (#5524 )	2026-07-06 16:12:20 +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
Matthias Krack	3a6a80ebfc	pytorch 2.12.0 -> 2.12.1 (#5507 )	2026-07-02 12:20:55 +02:00
SY Wang	5976d25a45	Spack: Remove `+dlaf` from SIRIUS requirement (#5499 )	2026-07-01 18:37:51 +02:00
Matthias Krack	14b73dafd1	Add local spack recipe for libxstream (#5501 )	2026-07-01 16:13:06 +02:00
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
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
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
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
Matthias Krack	cd1e3d7b65	Update GauXC to dev20260608 (#5445 )	2026-06-24 13:58:07 +02:00
Matthias Krack	1efcb7b067	Fix typos (#5430 )	2026-06-22 18:23:07 +02:00
Matthias Krack	561f47539b	Update CSCS CI tester (#5415 )	2026-06-21 07:39:04 +02:00
SY Wang	3223761494	Update libxs* dependencies (#5404 )	2026-06-19 16:18:04 +02:00
SY Wang	85b8a9b49c	Attempt to fix CMake and toolchain behavior regarding LibXS path (#5365 ) Co-authored-by: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com> Co-authored-by: Hans Pabst <hans.pabst@intel.com>	2026-06-13 14:58:02 +02:00
Matthias Krack	3154efc870	Revise Spack recipes for Gau2Grid and IntegratorXX (#5390 )	2026-06-12 15:26:19 +02:00
Matthias Krack	20ea36f044	Enable CUDA for py-torch in spack recipe (#5386 )	2026-06-12 10:35:35 +02:00
Matthias Krack	a90b72f5f7	Add cuda_arch propagation to GauXC spack recipe (#5384 )	2026-06-10 15:47:25 +02:00
Matthias Krack	64e569e4f4	Revise spack recipe for Exchcxx (#5381 )	2026-06-09 22:09:37 +02:00
Matthias Krack	7b1171f5d6	Add fully developed CP2K spack recipe for GauXC (#5375 )	2026-06-08 15:31:40 +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
SY Wang	a64d610e39	Spack [pace]: Use upstream CMake install rules instead (#5328 )	2026-05-31 20:17:32 +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	0e00971d48	Switch to spack packages version from May 19, 2026 (#5250 )	2026-05-19 17:28:28 +02:00
Matthias Krack	5f5be17510	Exclude curl and readline from spack view (#5249 )	2026-05-19 14:34:59 +02:00
SY Wang	bbbecc6f4e	TBlite: add v0.6.0, CMake only [Spack] (#5214 )	2026-05-16 20:06:18 +02:00
Matthias Krack	11661d76ba	Switch to tblite@main until a new release will become available (#5186 )	2026-05-14 05:56:25 +02:00
Matthias Krack	e8712accb1	Add local spack recipe for libfci (#5181 )	2026-05-13 14:17:27 +02:00
Matthias Krack	b871c87cfc	libfabric 2.4.0 -> 2.5.1 (spack) (#5120 )	2026-05-01 13:33:30 +02:00
Matthias Krack	80f306345e	Update spack packages (#5114 )	2026-04-29 07:07:37 +02:00

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205 commits