23 commits

Author	SHA1	Message	Date
xysun	a0df33dd6a	Add MACE support interface (#5580) ... Co-authored-by: Ole Schütt <ole@schuett.name>	2026-07-20 23:42:41 +02:00
Dynamics of Condensed Matter	358cae4de3	Fix Wannier90 k-point export path for symmetry-reconstructed SCF MOs (#5233) ... Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>	2026-05-17 22:20:32 +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
Ole Schütt	3d3abc6804	Dashboard: Remove defunct regtest survey (#5220)	2026-05-16 21:41:12 +02:00
SY Wang	52b94d0137	CMake: Make "require out-of-source builds" valid (#4876)	2026-02-24 12:06:05 +01:00
Ole Schütt	7c2fd9f766	PAO-ML: Split samples into training and validation set	2026-02-08 18:37:33 +01:00
Ole Schütt	ac5e2791ec	Docker: Plot total times of benchmarks	2026-01-02 13:37:07 +01:00
BelizSertcan	4672866f5b	Vibronic spectroscopy post-processing tools	2025-12-10 18:16:03 +01:00
Ole Schütt	0e6a057b38	Docker: Migrate conventions test to CMake	2025-12-04 09:25:20 +01:00
Ole Schütt	1e46fa001c	PAO-ML: Stabilize test and add TZV2P basis set	2025-01-08 22:43:56 +01:00
Ole Schütt	9f0ae1801a	PAO-ML: Add scripts for training an equivariant model	2025-01-07 23:16:10 +01:00
Ole Schütt	9a20f053d1	Move prettify into precommit folder and inline fprettify submodule	2024-08-04 12:45:16 +02:00
Ole Schütt	fafc0043f0	precommit: Add input file formatter	2023-12-18 22:41:19 +01:00
Ole Schütt	47e8414d44	Docker: Copy logs into artifacts after failure	2023-12-12 18:09:04 +01:00
Matthias Krack	4b4a7401ca	Production docker files moved to new repository https://github.com/cp2k/cp2k-containers	2023-10-31 10:32:34 +01:00
Matthias Krack	520b3d2b5b	Remove apptainer script from check list	2023-10-19 16:39:25 +02:00
Ole Schütt	b0315a0180	Dashboard: Fix type annotations	2023-10-04 13:03:22 +02:00
Ole Schütt	04dd428432	Move do_regtest.py into tests dir	2023-09-27 11:17:40 +02:00
Ole Schütt	0473348743	Docs: Add Github links	2023-09-11 14:11:03 +02:00
Matthias Krack	627b89bbdc	Run checks for new python script	2023-08-17 17:36:08 +02:00
Ole Schütt	934a489bed	Docs: Add Sphinx-based manual	2023-06-08 10:46:10 +02:00
Ole Schütt	89e83184de	Docker: Add cmake consistency check to misc tests	2023-04-17 23:56:37 +02:00
Ole Schütt	1fa64e020a	Dashboard: Rename test Python to Misc	2023-04-17 20:12:01 +02:00

Renamed from tools/docker/scripts/test_python.sh (Browse further)