xysun
|
a0df33dd6a
|
Add MACE support interface (#5580)
Co-authored-by: Ole Schütt <ole@schuett.name>
|
2026-07-20 23:42:41 +02:00 |
|
SY Wang
|
f6c0ee4712
|
Improve input keyword metadata rendering (#5569)
|
2026-07-17 14:34:23 +02:00 |
|
Ole Schütt
|
7a5c6862f4
|
Increase development version after 2026.2 release (#5593)
|
2026-07-15 13:25:49 +02:00 |
|
SY Wang
|
2c97d88377
|
(P)DOS: Restore default behavior of output data (#5564)
|
2026-07-13 16:22:13 +02:00 |
|
HE Zilong
|
d2d9c0e403
|
Docs: write build timstamp to page footer, link past releases in CP2K_INPUT, add acronyms, add notes about NaN/Inf, edit convergence.md (#5579)
|
2026-07-13 10:55:09 +02:00 |
|
Stefano Battaglia
|
ad1d558f05
|
refactor: Remove OneDFT branding from GauXC interface (#5563)
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
|
2026-07-10 09:05:04 +02:00 |
|
HE Zilong
|
3c427e6f4d
|
Docs: add troubleshooting.md, convergence.md, CONTRIBUTING.md symbolic link, and contributions to changelog (#5522)
|
2026-07-10 08:59:09 +02:00 |
|
Matthias Krack
|
6d68f17818
|
Update usage doc and version for make_cp2k.sh (#5543)
|
2026-07-08 11:06:37 +02:00 |
|
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 |
|
SY Wang
|
dd16820ba1
|
Docs: Clarify Wannier90 SCF MO reuse requirements (#5531)
|
2026-07-06 11:10:43 +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 |
|
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 |
|
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
|
23252ab802
|
Revise k-points documentation (#5435)
|
2026-06-24 18:08:30 +02:00 |
|
SY Wang
|
9ac56287d5
|
README.md: Update installation docs and binary paths (#5438)
|
2026-06-24 09:38:54 +02:00 |
|
SY Wang
|
12598fa817
|
Toolchain: Block installation of pre-built libtorch for MKL path (#5424)
|
2026-06-22 12:12:00 +02:00 |
|
Matthias Krack
|
c28f603b59
|
Remove -v flag from example (#5403)
|
2026-06-16 22:46:16 +02:00 |
|
Vahideh Alizadeh
|
9dda3dd524
|
update xTB documentation (#5383)
|
2026-06-12 17:39:13 -06:00 |
|
SY Wang
|
1425815bee
|
Add documentation of MO output (#5370)
|
2026-06-12 15:06:33 +02:00 |
|
Ole Schütt
|
87942b8d46
|
Docs: Add fragment links and note about citation keys to syntax cheat sheet (#5372)
|
2026-06-07 16:46:02 +02:00 |
|
HE Zilong
|
b4b5edf373
|
Expand documentation on MD and opt; add "Foreword and FAQ" (#5337)
|
2026-06-07 13:35:41 +02:00 |
|
Dynamics of Condensed Matter
|
39800b25ec
|
Enable SKALA GAPW pseudopotential energy calculations (#5350)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-05 17:34:17 +02:00 |
|
SY Wang
|
78a7633e0d
|
Reorganize electronic-structure analysis docs (#5341)
|
2026-06-03 14:28:43 +02:00 |
|
SY Wang
|
49523fb0eb
|
Nest PDOS controls inside DOS print section and add documentation (#5335)
|
2026-06-02 11:40:05 +02:00 |
|
Dynamics of Condensed Matter
|
d5c4d393fe
|
Add native-grid SKALA CUDA atom chunk controls (#5323)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-31 23:29:09 +02:00 |
|
HE Zilong
|
71c7144468
|
Fix some format and convention of WRITE statements in cp_lbfgs.F (#5324)
|
2026-05-31 14:38:29 +02:00 |
|
Dynamics of Condensed Matter
|
acf1d0e357
|
Add native GPW Skala grid evaluation (#5319)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-31 09:05:59 +02:00 |
|
HE Zilong
|
3274ff38b0
|
Expose LBFGS print control as input keyword, increase default verbosity, and expand document for optimization (#5274)
|
2026-05-26 11:05:23 +02:00 |
|
Ole Schütt
|
9fc00bd92e
|
Motion: Add citation for BFGS model Hessian (#5286)
|
2026-05-26 00:10:40 +02:00 |
|
SY Wang
|
c1bf2799a1
|
Rewrite documentation of molecular dynamics and structure optimization (#5240)
|
2026-05-22 23:34:00 +02:00 |
|
Dynamics of Condensed Matter
|
919a8b9f61
|
GauXC: improve molecular OneDFT/SKALA support and validation (#5260)
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)
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)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-18 18:37:12 +02:00 |
|
Matthias Krack
|
fac8184df2
|
Add more detailed documentation on installing cp2k with conda (#5237)
|
2026-05-18 15:57:06 +02:00 |
|
Dynamics of Condensed Matter
|
daf821cd15
|
Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export (H. Mirhosseini)
Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export.
|
2026-05-17 18:30:20 +02:00 |
|
Dynamics of Condensed Matter
|
8039b896f5
|
cuSOLVERMp: allow scheduler GPU binding (#5227)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-17 18:29:39 +02:00 |
|
Dynamics of Condensed Matter
|
42dbd02aed
|
Wannier90: export SCF k-point meshes (#5179)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-13 01:08:59 +02:00 |
|
Dynamics of Condensed Matter
|
02caa0904f
|
Extend k-point symmetry backends to closed GENERAL sets (#5173)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-13 00:19:52 +02:00 |
|
Dynamics of Condensed Matter
|
c523002d91
|
Add LibFCI active-space solver (#5167)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-12 19:36:10 +02:00 |
|
Matthias Krack
|
59927b9229
|
make_cp2k.sh: Introduce --use_cache flag (#5149)
|
2026-05-08 09:59:03 +02:00 |
|
Dynamics of Condensed Matter
|
c7270bbdb5
|
Diagonalization: add opt-in direct generalized eigensolvers (#5108)
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
|
f577188f47
|
Toolchain: Replace "scripts/generate_cmake_options.sh" with "build_cp2k.sh" (#5080)
Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>
|
2026-04-26 12:40:37 +02:00 |
|