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63 commits

Author SHA1 Message Date
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
Taillefumier Mathieu
5f067508af
[grid] Add hip backend 
- Add support for AMD gpus in the toolchain
- Works with both Nvidia and AMD gpus
- generic kernels with templated types
- Needs ROCM 4.2 and CUDA 11 (for compiling on nvidia hardware)
- task list creation is hardware agnostic
 2021-06-29 19:41:18 +02:00
Hans Pabst
39a00b0a2b
Toolchain: use MKL's ScaLAPACK and FFTW (#1537) 
This PR drops FFTW library if MKL is present and if FFTW is not necessary otherwise (e.g., libvdwxc relies on native FFTW library). For cases where FFTW library and MKL are mixed, a new warning is issued by CP2K's toolchain.

* Implemented warning about mixing MKL FFTW interface and FFTW library at link-line.
* Export FFTW3_INCLUDES and FFTW3_LIBS (install_fftw.sh and install_mkl.sh).
* Revised build/installation of libvdwxc to not rely on FFTW_ROOT.
* Allow using Intel MPI even with --mpi-mode=mpich.
* Moved install_fftw.sh from stage2 to stage3 (after MKL).
* Disable using separate FFTW library if MKL is linked.
* Fixed picking MKL's ScaLAPACK in case of Intel MPI.
* Show message about default MPI-kind (MPICH).
* Improved toolchain/main script (help line).
* Rely on MPICXX=mpicxx (Intel MPI).
* Adjusted MKL help line message.
 2021-05-26 16:28:21 +02:00
Ole Schütt
153ed92133 Turn grid_buffer into a generic offload_buffer 2021-04-23 20:54:14 +02:00
dependabot[bot]
79d1c86d5b Bump jinja2 from 2.11.2 to 2.11.3 in /tools/precommit 
Bumps [jinja2](https://github.com/pallets/jinja) from 2.11.2 to 2.11.3.
- [Release notes](https://github.com/pallets/jinja/releases)
- [Changelog](https://github.com/pallets/jinja/blob/master/CHANGES.rst)
- [Commits](https://github.com/pallets/jinja/compare/2.11.2...2.11.3)

Signed-off-by: dependabot[bot] <support@github.com>
 2021-03-20 13:11:22 +01:00
Ole Schütt
dda7d1a5b6 Refactor conventions/analyse_src.py into precommit/check_file_properties.py 2021-03-11 20:06:46 +01:00
Ole Schütt
16d1cb426a Fix remaining shellcheck errors 2021-03-10 15:59:13 +01:00
Ole Schütt
019b66ef5e precommit: Enable shellcheck for all .sh files 2021-03-10 15:59:13 +01:00
Ole Schütt
d59a3ad777 Format all shell scripts 2021-02-18 00:33:20 +01:00
Ole Schütt
2e2218d9a9 precommit: Add shfmt to format shell scripts 2021-02-18 00:33:20 +01:00
dependabot[bot]
0ff2daca48 build(deps): bump ini from 1.3.5 to 1.3.8 in /tools/precommit 
Bumps [ini](https://github.com/isaacs/ini) from 1.3.5 to 1.3.8.
- [Release notes](https://github.com/isaacs/ini/releases)
- [Commits](https://github.com/isaacs/ini/compare/v1.3.5...v1.3.8)

Signed-off-by: dependabot[bot] <support@github.com>
 2020-12-15 10:39:56 +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