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Author SHA1 Message Date
Ole Schütt
953180a62b Cut release version 2025.1 2025-01-01 13:27:17 +01:00
Matthias Krack
9635df4be6 Update arch files 2025-01-01 13:14:40 +01:00
Rui Chen
c45b482fc3
build: patch to support libxc 7 2025-01-01 13:13:22 +01:00
Ole Schütt
fc6cf0ff43 update to 2025 2025-01-01 12:19:24 +01:00
Ole Schütt
c7c47bff05 Fix conventions for smeared occupation TDA 2024-12-29 20:18:18 +01:00
JWilhelm
b423649598 KPOINTS_W keyword for specifying k-point mesh of W 2024-12-29 20:00:21 +01:00
JWilhelm
baccfaddc5 Keyword SIZE_LATTICE_SUM in GW to control accuracy of computing V_PQ(k) 2024-12-29 20:00:21 +01:00
Matthias Krack
610ba735f2 Pretty 2024-12-29 18:42:57 +01:00
Matthias Krack
0d129a2bb0 Intermediate patch for SIRIUS 7.6.1 and Libxc >=7 
until a new SIRIUS release is available
 2024-12-29 18:42:57 +01:00
Matthias Krack
b5a03abc68 Fix PR #3811 2024-12-29 18:42:57 +01:00
Matthias Krack
95b4d8c5bc Libxc 6.2.2 -> 7.0.0 2024-12-29 18:42:57 +01:00
Ole Schütt
8535040288 Docs: Fix diagram in methods/dft/gpw.md 2024-12-28 14:05:07 +01:00
Anna Hehn
98d1ad6943 Smeared occupation TDA 2024-12-28 14:03:05 +01:00
Ole Schütt
69d170a4d3 Tests: Stabilize QS/regtest-gpw-8/si8_broy_wc*.inp 2024-12-22 22:24:15 +01:00
Ole Schütt
89661f4edb Docs: Reorganize getting started section 2024-12-22 19:00:37 +01:00
Ole Schütt
6bedeaf8d3 Docs: Migrate acronyms from wiki 2024-12-22 16:05:56 +01:00
Ole Schütt
0d1a5dbab7 Docs: Add syntax cheat sheet 2024-12-21 17:25:14 +01:00
Ole Schütt
02861f8d08 Docs: Intro text and flowchart to GPW page 2024-12-21 17:25:14 +01:00
Ole Schütt
6c31c9b585 Docs: Enable Mermaid extension for inline diagrams 2024-12-21 17:25:14 +01:00
BelizSertcan
2fce0f84df
xTB| Molecule tests for gfn0-xtb (#3822) 2024-12-20 15:52:38 +01:00
BelizSertcan
973f3ddaeb
TDDFPT| Davidson restart bug fix (#3821) 2024-12-20 14:30:59 +01:00
Ole Schütt
308a163a4a Docs: Also look for keyword mentions in other subdirs 2024-12-20 13:50:23 +01:00
Ole Schütt
77f400e153 Docker: Set timeout and trigger_path for spack test 2024-12-20 13:50:23 +01:00
Rocco Meli
5763cb8a56
DLA-Future Documentation 
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
 2024-12-20 11:59:26 +01:00
marcella
971aa1ddec
Weighting of RSMD colvar is modified for the case of subsystem = list (#3818) 2024-12-18 10:52:51 +01:00
Ole Schütt
e79617a2f8 Docker: Rename test_cmake to test_spack and run it weekly 2024-12-17 17:36:32 +01:00
Max Graml
060d945bd9 Adjust tolerance for test of BSE spectrum 2024-12-17 17:34:57 +01:00
Rocco Meli
8512fd5998
DLA-Future complex eigensolvers 2024-12-17 15:09:03 +01:00
Max Graml
5b22e8b240
BSE: Minor changes for spectra 
- add computation and printing of photoabsorption cross section
- improve handling of BSE calculations where PERIODIC XYZ is invoked
 2024-12-17 10:53:13 +01:00
Ole Schütt
d59d53cc66 precommit: Touch up DOI check 2024-12-15 13:47:38 +01:00
Matthias Krack
3fc5a78568 Fix SIRIUS build flags 2024-12-15 12:02:24 +01:00
Matthias Krack
1b0ef63ba5 OpenMPI 5.0.5 -> 5.0.6 
MPIRUN -> MPIEXEC
 2024-12-13 19:08:01 +01:00
Matthias Krack
e032d7223b ELPA 2024.03.001 -> 2024.05.001 2024-12-13 16:32:55 +01:00
Matthias Krack
a5f0c651b9 Spglib 2.3.1 -> 2.5.0 2024-12-13 14:59:15 +01:00
Matthias Krack
aca85da0cf CMake 3.30.0 -> 3.31.2 2024-12-13 14:59:15 +01:00
Matthias Krack
bb5c3e566f Drop redundant test folder name part 2024-12-12 15:49:03 +01:00
Rocco Meli
f9afafb9f2 update spack with dbcsr@2.8.0 2024-12-12 09:31:28 +01:00
Alfio Lazzaro
5911e7763f Update DBCSR 2024-12-11 13:44:25 +01:00
Johann Pototschnig
3250c911c6 removing experimental remark 2024-12-11 12:04:21 +01:00
Hans Pabst
34bd5bc261
Adjusted tolerance (#3803) 
- Accounts for e7c81ba and 4939a67 (Dashboard/ssmp/gcc8).
 2024-12-11 09:16:16 +01:00
Hans Pabst
4939a6737d
Further adjusted block size for FM matrices to be multiple of VLEN (#3801) 
- Attempts to delivers https://github.com/cp2k/cp2k/pull/3795#issuecomment-2520377292
 2024-12-10 15:50:45 +01:00
Hans Pabst
e7c81ba798
Adjusted handling block size for FM matrices (#3795) 2024-12-10 11:41:06 +01:00
Rocco Meli
dbaa6fc110
Add DLA-Future generalized eigensolver 2024-12-07 00:00:15 +01:00
Rocco Meli
a6c906dfb6
Fix links in CMake documentation 2024-12-06 16:21:47 +01:00
Stefano Battaglia
864413728c
Add TREXIO support 2024-12-06 12:26:02 +01:00
Juerg Hutter
8960cd3cd7
ADMM initialization only if HFX present (GS or RPA) (#3797) 2024-12-06 12:20:16 +01:00
Max Graml
15f7139ffc
BSE: Add more options for setup of Casida equation 2024-12-06 11:52:36 +01:00
Jiří Vyskočil
1018edadf9 Use cusolverMpSygvd for generalized eigensolver 2024-12-06 11:51:56 +01:00
Hans Pabst
e5c64e915b
Provide statement for every case (#3796) 
- Fixes #3794
 2024-12-06 09:17:51 +01:00
Hans Pabst
8cf6880930
Introduced m_cpuid_vlen (#3794) 
* Show more relevant hint about missed optimization opportunity.
* Allow PURE m_cpuid_name and avoid relying on SAVE.
* Allow OPTIONAL arguments for convenience.
* Specified INTENT for several arguments.
 2024-12-04 14:20:03 +01:00