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53 commits

Author SHA1 Message Date
Taillefumier Mathieu
f50e850e17
[cmake] Cleanup accross the entire build system (#5527) 
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
 2026-07-04 20:36:14 +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
a78533eb1f Apply prettifier again to spack package files 2026-03-25 13:11:56 +01:00
Matthias Krack
4180bf53f7 Add timeout flag and allow for flags using make_pretty.sh 
Using "make_pretty.sh -j 1 -t 2" is often more likely to work than increasing the (hardwired) timeout value
 2026-02-27 20:42:16 +01:00
Matthias Krack
00eebaaad3 Suppress pretty for spack package files 2026-02-07 19:32:03 +01:00
Matthias Krack
78931c6763 Spack requires "spack_repo" to be in the repo path 2026-01-07 15:59:19 +01:00
Ole Schütt
166a3353c1 openPMD: Rename some files and fix conventions 2026-01-06 15:44:37 +01:00
Ole Schütt
391ac323bf precommit: Increase local timeout to 30 seconds 2026-01-06 15:44:37 +01:00
Franz Pöschel
7c648bcc1f
Add openPMD output 2026-01-06 12:57:32 +01:00
Ole Schütt
06728efc41 precommit: Move exclusion list into fortitude.toml 2025-11-06 16:37:03 +01:00
Ole Schütt
6bdde325c8 precommit: Get fortitude auto-fixing to work 2025-11-06 16:37:03 +01:00
Ole Schütt
81d9eb2d59 precommit: Simplify some files to help Fortitude 2025-11-05 16:52:17 +01:00
Ole Schütt
0620b4537c precommit: Add Fortitude linter 2025-11-05 16:52:17 +01:00
Hans Pabst
badb79934a Use git ls-files instead of os.walk with pattern 
- Avoids processing unrelated files.
 2025-10-17 15:25:21 +02:00
Rocco Meli
400017fac0
Update Spack and add support for Spack packages repository 2025-06-26 08:27:09 +02:00
Ole Schütt
6d377b8c9f Precommit: Format spack packages with upstream style 2025-05-22 18:30:23 +02:00
Harald Forbert
1513aefda2 add ace support 2025-05-06 08:32:16 +02:00
Ole Schütt
2819de3bd6 precommit: Ignore very large files 2025-02-12 13:40:05 +01:00
Ole Schütt
f3901f63c6 Precommit: Exclude common cmake build dir 2024-08-12 16:11:23 +02:00
Ole Schütt
9a20f053d1 Move prettify into precommit folder and inline fprettify submodule 2024-08-04 12:45:16 +02:00
Cristian Le
58e3e09bda
fedora: Optimize builds (#3268) 
Signed-off-by: Cristian Le <cristian.le@mpsd.mpg.de>
 2024-03-28 21:07:23 +01:00
Hans Pabst
aa4adac34c
DBM: introduced OpenCL support (#3321) 2024-03-15 16:41:35 +01:00
Ole Schütt
fafc0043f0 precommit: Add input file formatter 2023-12-18 22:41:19 +01:00
Ole Schütt
934a489bed Docs: Add Sphinx-based manual 2023-06-08 10:46:10 +02:00
Ole Schütt
12c03de0ba Reformat with black 23.3.0 2023-05-02 12:31:58 +02:00
Ole Schütt
fcb0f647ee Add support for Torch which is needed by NequIP 2022-11-30 11:54:22 +01:00
Ole Schütt
786bc82ff9 precommit: Switch from markdownlint to mdformat 2022-11-06 16:15:27 +01:00
Ole Schütt
83879e1e52 precommit: Add type annotations to precommit.py 2022-07-16 13:58:47 +02:00
Ole Schütt
8c9193c8b1 precommit: Ignore .log files 2022-07-16 13:58:47 +02:00
Ole Schütt
bd979643ea Makefile: Use .cu extension also for HIP kernels 2022-03-20 19:41:51 +01:00
Ole Schütt
4444c6aef6 Makefile: Extend file naming convention to include HIP 2022-03-10 18:54:33 +01:00
Ole Schuett
e974820ca4 precommit: Add simple Makefile formatter 2022-02-07 10:02:03 +01:00
Eisuke Kawashima
85e7b7d615
Python: PEP8 fixes (#1926) 
* fix [E401](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [E711](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [E713](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [E722](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [W601](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [W605](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)
 2022-02-03 11:35:01 +01:00
Ole Schütt
3120b66bfc precommit: Add cmake-format 2021-11-29 19:41:30 +01:00
Fabian Ducry
f45d5d9227 fix shebang -> /usr/bin/env python3 2021-11-24 16:09:42 +01:00
Ole Schütt
9cea0ffd4a Revive minimax_to_fortran_source.py 2021-11-17 15:22:35 +01:00
Ole Schütt
1b9c42d219 precommit: Add file extension .cc 2021-09-15 11:27:02 +02:00
Ole Schütt
f82eaf34a7 precommit: Check file properties of all files again 2021-07-24 12:01:25 +02:00
Tiziano Müller
f511d51f6f precommit: fix check_file_properties 
Calling it with multiple filenames was broken, revised and modernized
the script in the process. The cloud-based precommit was running it on
all files even though it was never intended to work on shell scripts.
Fixed that as well.
 2021-07-11 20:19:29 +02:00
Ole Schütt
dda7d1a5b6 Refactor conventions/analyse_src.py into precommit/check_file_properties.py 2021-03-11 20:06:46 +01:00
Ole Schütt
019b66ef5e precommit: Enable shellcheck for all .sh files 2021-03-10 15:59:13 +01:00
Ole Schütt
2e2218d9a9 precommit: Add shfmt to format shell scripts 2021-02-18 00:33:20 +01:00
Ole Schütt
d70bb55f0f Revive Doxygen 2020-09-03 17:56:54 +02:00
Ole Schütt
e8ed587783 precommit: Increase timeout for fprettify 2020-08-30 21:03:06 +02:00
Ole Schütt
a9e0f95442 precommit: Improve entrypoint.sh and quiet pip 2020-08-30 21:03:06 +02:00
Ole Schütt
976dad76d8 precommit: Format PACKAGE files 2020-08-27 16:52:16 +02:00
Ole Schütt
8b38d1065b precommit: Enable errors reports for prettify.py 2020-08-27 16:52:16 +02:00
Ole Schütt
bb453db103 precommit: Fix check for data/POTENTIAL file 2020-08-25 23:19:15 +02:00
Ole Schütt
dc98efcbef precommit: Increase timeout and reduce num_workers 2020-08-25 14:53:00 +02:00
Ole Schütt
f2c59ade4c precommit: Add check for data/POTENTIAL file 2020-08-25 14:53:00 +02:00