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75 commits

Author SHA1 Message Date
Ole Schütt
fafc0043f0 precommit: Add input file formatter 2023-12-18 22:41:19 +01:00
Ole Schütt
0dfeee1108 Drop support for NDEBUG 2023-12-15 15:31:33 +01:00
Ole Schütt
71ab6edeee precommit: Fix Python 3.6 incompatibility 2023-11-24 15:37:50 +01:00
Ole Schütt
4bf43545bd Manula: Add precommit check for biblio refs 2023-11-21 18:05:00 +01:00
Ole Schütt
443130275c precommit: Wrap Markdown lines after 100 characters 2023-11-14 12:47:36 +01:00
Ole Schütt
090ed75924 precommit: Add mdformat-myst and upgrade package 2023-11-14 12:47:36 +01:00
Ole Schütt
e3caab925d precommit: Fix Dockerfile 2023-11-12 19:48:03 +01:00
Ole Schütt
ab8d59069b precommit: Use Python venv 2023-11-04 14:30:06 +01:00
Ole Schütt
f8667229bc Fix Python 3.12 warnings 2023-11-04 14:30:06 +01:00
dependabot[bot]
b1e573e536 Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit 
Bumps [werkzeug](https://github.com/pallets/werkzeug) from 2.3.3 to 3.0.1.
- [Release notes](https://github.com/pallets/werkzeug/releases)
- [Changelog](https://github.com/pallets/werkzeug/blob/main/CHANGES.rst)
- [Commits](https://github.com/pallets/werkzeug/compare/2.3.3...3.0.1)

---
updated-dependencies:
- dependency-name: werkzeug
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
 2023-10-26 10:55:19 +02:00
Ole Schuett
7c90856a67 Add precommit check for spaces in multi-line strings 2023-10-02 21:47:59 +02:00
Taillefumier Mathieu
3b45327215
offload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2 2023-07-24 12:33:04 +02:00
Ole Schütt
934a489bed Docs: Add Sphinx-based manual 2023-06-08 10:46:10 +02:00
Hans Pabst
03f49e929a LIBXSMM 2.0: ensure compatibility 
* Link explicitly against static libraries.
* Dispatch kernel using v2-API.
 2023-06-07 16:42:49 +02:00
Ole Schütt
12c03de0ba Reformat with black 23.3.0 2023-05-02 12:31:58 +02:00
Ole Schütt
6b21f62de6 precommit: Upgrade Python packages 2023-05-02 12:31:58 +02:00
Matthias Krack
40dbbd6d86 Allow tab characters also in arch files 2023-03-07 13:40:41 +01:00
dependabot[bot]
be1541ddfe Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit 
Bumps [markdown-it-py](https://github.com/executablebooks/markdown-it-py) from 2.1.0 to 2.2.0.
- [Release notes](https://github.com/executablebooks/markdown-it-py/releases)
- [Changelog](https://github.com/executablebooks/markdown-it-py/blob/master/CHANGELOG.md)
- [Commits](https://github.com/executablebooks/markdown-it-py/compare/v2.1.0...v2.2.0)

---
updated-dependencies:
- dependency-name: markdown-it-py
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
 2023-02-24 11:01:37 +01:00
dependabot[bot]
8eefebb0a2 Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit 
Bumps [werkzeug](https://github.com/pallets/werkzeug) from 2.2.2 to 2.2.3.
- [Release notes](https://github.com/pallets/werkzeug/releases)
- [Changelog](https://github.com/pallets/werkzeug/blob/main/CHANGES.rst)
- [Commits](https://github.com/pallets/werkzeug/compare/2.2.2...2.2.3)

---
updated-dependencies:
- dependency-name: werkzeug
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
 2023-02-16 10:54:09 +01:00
Frederick Stein
6a8dd724d9 Refactor and simplify 2023-02-06 15:23:23 +01:00
Ole Schütt
64a6e2ead2 Update cp2k_info.F to 2023 2023-01-01 14:08:47 +01:00
Ole Schütt
ffbd2cdb7f precommit: Check copyright banner in LICENSE files 2023-01-01 13:01:39 +01:00
Ole Schütt
fcb0f647ee Add support for Torch which is needed by NequIP 2022-11-30 11:54:22 +01:00
Ole Schütt
0a7d28b76a precommit: Check copyright banner of cmake files 2022-11-06 16:15:27 +01:00
Ole Schütt
786bc82ff9 precommit: Switch from markdownlint to mdformat 2022-11-06 16:15:27 +01:00
Ole Schütt
f95d3a4a5d precommit: Migration Docker image to artifact registry 2022-11-06 16:15:27 +01:00
Ole Schütt
1f91672293 Stop using OpenMP in .cu files to accommodate HIP 2022-10-14 12:54:43 +02:00
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
f1821e6c3c Remove version number from development branch 2022-07-08 11:33:48 +02:00
Ole Schütt
895ec07cf5 precommit: Upgrade to Ubuntu 22.04 2022-05-11 14:17:18 +02:00
dependabot[bot]
f81289a8fc Bump minimist from 1.2.5 to 1.2.6 in /tools/precommit 
Bumps [minimist](https://github.com/substack/minimist) from 1.2.5 to 1.2.6.
- [Release notes](https://github.com/substack/minimist/releases)
- [Commits](https://github.com/substack/minimist/compare/1.2.5...1.2.6)

---
updated-dependencies:
- dependency-name: minimist
  dependency-type: indirect
...

Signed-off-by: dependabot[bot] <support@github.com>
 2022-03-28 10:55:23 +02:00
Ole Schütt
bd979643ea Makefile: Use .cu extension also for HIP kernels 2022-03-20 19:41:51 +01:00
Ole Schütt
74473a6d04 Docker: User build context for precommit test 2022-03-11 17:12:55 +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
Hans Pabst
22173ba5bc
Issue #1889: revised PR #1879 (#1898) 2022-01-24 14:20:04 +01:00
Dr. Mathieu Taillefumier
b39dffac18 Add hip support for fft on gpu (generic interface) 2022-01-21 21:57:14 +01:00
Dr. Mathieu Taillefumier
d37ae6e340 Fix compilation issue on summit 
- the initial code will fail on systems where libxsmm is not installed
  because the cpp test assumes the macro LIBXSMM_VERSION4 exists. The
  macro is present in global namespace only when libxsmm.h is included
 2022-01-18 23:35:09 +01:00
Hans Pabst
9e61525887
Preparation for LIBXSMM 2.0 (#1879) 
* Suppressed LIBXSMM_VERSION_MAJOR, LIBXSMM_VERSION_MINOR, and LIBXSMM_VERSION_PATCH.
 2022-01-18 13:07:17 +01:00
Ole Schütt
82a440d156 DBM: Add new Distributed Block-sparse Matrix library 2022-01-17 17:48:57 +01:00
Ole Schütt
3120b66bfc precommit: Add cmake-format 2021-11-29 19:41:30 +01:00
Ole Schütt
76e1f5a4cb precommit: Add check for Python shebang 2021-11-24 19:30:33 +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
760f22d32b grid: Change license to BSD-3-Clause 2021-09-15 11:27:02 +02:00
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