Juerg Hutter
|
467dd45610
|
Native implementation for xTB spin polarisation (#5611)
|
2026-07-22 09:57:20 +02:00 |
|
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
|
f4d43ab54f
|
Test xTB/regtest-3-spglib requires tblite (#5606)
|
2026-07-20 09:47:51 +02:00 |
|
SY Wang
|
291bd4d74a
|
Re-enable QS/regtest-negf-xtb-1 test (#5532)
|
2026-07-06 11:12:15 +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 |
|
SY Wang
|
1bd8e1629d
|
GauXC: Split regtests and add slow tests suppression (#5465)
|
2026-06-26 12:15:14 +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 |
|
Ole Schütt
|
afa401ae9a
|
Tests: Add libint to requirements of auto-ref dirs (#5332)
|
2026-06-01 16:58:39 +02:00 |
|
Johann Potot.
|
c046af2178
|
autodetection reference functional (#5296)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-05-29 15:56:36 +02:00 |
|
Ziwei Chai
|
802500c0c8
|
pcc: Add input handling and KS integration for planar countercharge and PAEP (#5064)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-27 10:53:48 +02:00 |
|
Dynamics of Condensed Matter
|
032766d08b
|
Add CASINO gwfn.data export for Quickstep orbitals (S. Azadi) (#5288)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-26 18:20:36 +02:00 |
|
Ole Schütt
|
cd7394cb51
|
Tests: Add tblite as requirement for xTB/regtest-stda (#5289)
|
2026-05-26 10:04:05 +02:00 |
|
SY Wang
|
f0dc442c7c
|
Enable analytical periodic-subspace stress for 2D systems with ANALYTIC/MT (#5282)
|
2026-05-26 08:12:26 +02:00 |
|
SY Wang
|
8c09d754e0
|
Libint required for regtest-hybrid-ace-gs (#5267)
|
2026-05-22 17:22:26 +02:00 |
|
Ritama Kar
|
1581497297
|
Add Adaptively Compressed Exchange (ACE) option for hybrid DFT ground-state calculations (#5238)
Co-authored-by: ritama@1996 <karritama@gmail..com>
|
2026-05-21 16:32:36 +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 |
|
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
|
d43dca4c75
|
Add finite-volume Kubo transport property (E. Prodan) (#5209)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-15 20:38:26 +02:00 |
|
Juerg Hutter
|
56b351daa3
|
Refactoring of TDDFT oscillator strength calculation (#5205)
|
2026-05-15 19:43:05 +02:00 |
|
Lukas Schreder
|
e2e702f92e
|
Add localization of time-dependent orbitals (#5166)
|
2026-05-15 12:32:21 +02:00 |
|
Matthias Krack
|
3119073cda
|
Add requirement spglib for more test folders (#5193)
|
2026-05-14 18:52:30 +02:00 |
|
Matthias Krack
|
7dd8ee8ff3
|
Add requirement spglib for some test folders (#5189)
|
2026-05-14 11:17:34 +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 |
|
Johann Potot.
|
1233a2ca2a
|
small fixes for testing (#5177)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-05-13 18:05:44 +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 |
|
RitajTyagi
|
cd80f14804
|
Real Space Resolution of Identity for GW Calculations (#5157)
Looks good to me and can be merged.
Co-authored-by: Ritaj Tyagi <ritaj.tyagi@gmail.com>
|
2026-05-09 12:07:14 +02:00 |
|
Dynamics of Condensed Matter
|
f8ec882662
|
Refine k-point symmetry reductions and guards (#5152)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-08 01:57:22 +02:00 |
|
Dynamics of Condensed Matter
|
55d01f6722
|
Improve DFTB/xTB stress handling, k-point reductions, and UKS coverage (#5144)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-05-07 23:01:43 +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 |
|
Frederick Stein
|
d79ec3fd85
|
Turn off the latest NEGF tests (#5087)
|
2026-04-21 17:04:31 +02:00 |
|
Frederick Stein
|
c2658d3dab
|
Fix GW with larger number of MPI ranks (#5085)
|
2026-04-20 21:00:54 +02:00 |
|
Dmitry Ryndyk
|
48db7ef82b
|
NEGF: xTB added
|
2026-04-20 16:10:10 +02:00 |
|
Matthias Krack
|
a0e40544ba
|
Do not run tests in QS/regtest-gw with 4 MPI ranks
These tests run very long with 4 MPI ranks and 2 OpenMP threads and timeout eventually
|
2026-04-20 10:53:59 +02:00 |
|
Juerg Hutter
|
6f8ffad0f6
|
Energy Correction Harris functional with k-points (#5031)
|
2026-03-31 11:05:17 +02:00 |
|
annahehn
|
ed08826bad
|
Sternheimer BSE 1.Version parallel (#4832)
|
2026-03-30 10:15:54 +02:00 |
|
Ole Schütt
|
44d4b3fceb
|
Testing: Split LIBTEST directory
|
2026-03-23 17:48:46 +01:00 |
|
Ole Schütt
|
554bc177a1
|
Testing: Move QS/C.inp into QS/regtest-gpw-2-2
|
2026-03-23 17:48:46 +01:00 |
|
SY Wang
|
b83d40d81f
|
Toolchain: Updates of COSMA and HDF5 (#4910)
|
2026-03-05 14:52:31 +01:00 |
|
Juerg Hutter
|
dac0cef031
|
Allow "smearing" in energy correction (no forces) (#4905)
|
2026-03-04 13:12:50 +01:00 |
|
SY Wang
|
77f1922497
|
Fix Ubuntu GCC test issue
|
2026-02-06 16:27:42 +01:00 |
|
Juerg Hutter
|
dbde302009
|
GAPW increase accuracy for XC integration (#4779)
|
2026-02-04 17:51:19 +01:00 |
|
Franz Pöschel
|
7c648bcc1f
|
Add openPMD output
|
2026-01-06 12:57:32 +01:00 |
|