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
|
290501bb7f
|
Libxc 7.0.0 -> 7.1.1 (#5607)
|
2026-07-20 17:55:05 +02:00 |
|
Johann Potot.
|
a05d36a5d9
|
Test native SKALA chunk routing across SCF iterations (#5555)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-07-20 11:42:52 +02:00 |
|
SY Wang
|
f4d43ab54f
|
Test xTB/regtest-3-spglib requires tblite (#5606)
|
2026-07-20 09:47:51 +02:00 |
|
Franz Pöschel
|
39fe4c47c6
|
Gauxc object caching (#5340)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
Co-authored-by: Thomas Kuehne <kuehne88@users.noreply.github.com>
|
2026-07-15 13:48:13 +02:00 |
|
Dynamics of Condensed Matter
|
c92cc08b45
|
Fix TBLITE forces and stress for periodic k-point calculations (#5582)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-07-14 13:37:50 +02:00 |
|
Dynamics of Condensed Matter
|
97cfbf5b46
|
Fix Bloch phases for fully symmetry-reduced k-point grids (#5581)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-07-13 19:41:54 +02:00 |
|
Ole Schütt
|
668b9a7f8c
|
GLBOPT: Reduce output of tests (#5586)
|
2026-07-13 18:28:32 +02:00 |
|
Ole Schütt
|
c823c920aa
|
Increase tolerance of OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp (#5587)
|
2026-07-13 18:27:48 +02:00 |
|
Matthias Krack
|
c835e6b7b6
|
Disable DLA-Future only with MPICH (#5578)
|
2026-07-11 16:53:23 +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 |
|
Bibek Samal
|
1ae7fa728c
|
Fix perturbative SOC sign bug and molecular SOC path (#5513)
|
2026-07-07 11:53:22 +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 |
|
SY Wang
|
b95687185d
|
Docker: Fix Intel testers (#5517)
|
2026-07-04 20:42:51 +02:00 |
|
Marcello Puligheddu
|
de7340f8be
|
PR for adding libGint to CP2K (#5446)
|
2026-07-02 14:30:11 +02:00 |
|
Ziwei Chai
|
2c8265a529
|
Add Andreussi's Solvent Aware SCCS method (#5495)
|
2026-07-01 15:18:53 +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 |
|
Ole Schütt
|
9aade48c25
|
Tests: Rerun tests that only barely clear the slowness threshold (#5484)
|
2026-06-29 17:15:06 +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
|
1bd8e1629d
|
GauXC: Split regtests and add slow tests suppression (#5465)
|
2026-06-26 12:15:14 +02:00 |
|
Juerg Hutter
|
4b4ae76f9d
|
MAO output (#5443)
|
2026-06-24 14:52:20 +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 |
|
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
|
2f0b7ede70
|
Adjust tolerances of H2_NATIVE_SKALA_GPW_STRESS.inp:M072 and H2_NATIV… (#5428)
|
2026-06-22 15:42:24 +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 |
|
Ziwei Chai
|
fadf84a243
|
Add new Pulay density mixing for grand canonical calculations (#5407)
|
2026-06-22 12:01:09 +02:00 |
|
Matthias Krack
|
e6ecf3375d
|
Add prerequisite for dlaf test folder (#5423)
|
2026-06-22 11:31:55 +02:00 |
|
Johann Potot.
|
6250c82c2d
|
small fixes for D2/D3 (#5398)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-06-19 16:51:28 +02:00 |
|
Dynamics of Condensed Matter
|
9a1f30adbb
|
Support periodic native SKALA stress, k-points, and NLCC (#5394)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-15 05:44:06 +02:00 |
|
Shridhar Shanbhag
|
f9604532c0
|
Floquet physics (#5380)
|
2026-06-14 12:46:35 +02:00 |
|
Johann Potot.
|
424e1d4d46
|
Jvp d3 library (#5346)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-06-11 16:29:35 +02:00 |
|
Dynamics of Condensed Matter
|
475236acc4
|
Update UZH basis sets and pseudopotentials (#5376)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-08 15:58:02 -06:00 |
|
Dynamics of Condensed Matter
|
be2ee82e43
|
Improve native SKALA CUDA routing and Torch execution (#5362)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-07 18:06:57 -06:00 |
|
Dynamics of Condensed Matter
|
45836a5605
|
Expose GauXC OneDFT GPU runtime controls (#5363)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-07 17:00:19 -06:00 |
|
Dynamics of Condensed Matter
|
aa8e65b1e0
|
Fix dashboard code regressions (#5361)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-07 16:57:56 -06:00 |
|
SY Wang
|
dccd4e42be
|
Drop complex magnitude matching and use absolute values for k-point moment tests (#5364)
|
2026-06-06 23:40:05 +02:00 |
|
SY Wang
|
e0f0c17926
|
Adjust regtests and ignore tblite SCC mixer residual for OT/LS_SCF (#5357)
|
2026-06-06 00:14:32 +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 |
|
rrullan
|
5b4bf874c7
|
Open-Shell implementation of ALMO (#5345)
Co-authored-by: Stephan Steinmann <67366413+ssteinma@users.noreply.github.com>
|
2026-06-05 17:01:19 +02:00 |
|
SY Wang
|
d41503088a
|
Smearing: various fixes (#5354)
|
2026-06-05 13:24:39 +02:00 |
|
SY Wang
|
49523fb0eb
|
Nest PDOS controls inside DOS print section and add documentation (#5335)
|
2026-06-02 11:40:05 +02:00 |
|
Ole Schütt
|
e9e4980e05
|
Adjust tolerance of simple_non-ortho_grid_dgemm.inp (#5336)
|
2026-06-01 22:30:40 +02:00 |
|
SY Wang
|
45bd6cb1d1
|
Refactor DOS and PDOS input sections and output options (#5326)
|
2026-06-01 17:34:34 +02:00 |
|
Ole Schütt
|
afa401ae9a
|
Tests: Add libint to requirements of auto-ref dirs (#5332)
|
2026-06-01 16:58:39 +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 |
|
Dynamics of Condensed Matter
|
59397cdcc8
|
Handle periodic image coordinates for native-grid SKALA (#5321)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-31 13:29:29 +02:00 |
|
SY Wang
|
1446772304
|
CMake: Fix libint2 Fortran module finding (#5317)
|
2026-05-31 12:05:28 +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 |
|