Skip to content

Commit

Permalink
Merge upstream changes
Browse files Browse the repository at this point in the history
  • Loading branch information
MBartkowiakSTFC committed Jan 26, 2024
2 parents 4832743 + be69128 commit 9ead5a1
Show file tree
Hide file tree
Showing 978 changed files with 10,822 additions and 1,715,245 deletions.
36 changes: 36 additions & 0 deletions .github/workflows/tests.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,36 @@
name: Test MDANSE

on: [push, pull_request]

jobs:
test:
name: Build MDANSE and run tests on ${{ matrix.os }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-20.04, windows-2019, macOS-11]
python-version: ["3.9", "3.10", "3.11"]
# os: [ubuntu-20.04, windows-2019, macOS-11, ubuntu-latest, windows-latest, macOS-latest]
if: |
!contains( github.ref, 'legacy' )
steps:
- uses: actions/checkout@v3

- uses: actions/setup-python@v3
with:
python-version: ${{ matrix.python-version }}

- name: Install build packages
run: python -m pip install build wheel setuptools pytest

- name: Install dependencies
run: (cd MDANSE && python -m pip install -r requirements.txt)

- name: install MDANSE
run: (cd MDANSE && python -m pip install .)

- name: run unit tests
run: |
cd MDANSE/Tests/UnitTests
python -m pytest
6 changes: 3 additions & 3 deletions .github/workflows/wheels.yml
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ jobs:
fail-fast: false
matrix:
os: [ubuntu-20.04, windows-2019, macOS-11]
python-version: ["3.8", "3.9", "3.10", "3.11"]
python-version: ["3.9", "3.10", "3.11"]
# os: [ubuntu-20.04, windows-2019, macOS-11, ubuntu-latest, windows-latest, macOS-latest]
if: |
!contains( github.ref, 'legacy' )
Expand All @@ -28,7 +28,7 @@ jobs:
run: (cd MDANSE && python -m pip install -r requirements.txt)

- name: Build wheels
run: (cd MDANSE && python setup.py bdist_wheel)
run: (cd MDANSE && python -m build)
# to supply options, put them in 'env', like:
# env:
# CIBW_SOME_OPTION: value
Expand Down Expand Up @@ -77,7 +77,7 @@ jobs:
run: (cd MDANSE_GUI && python -m pip install -r requirements.txt)

- name: Build wheels
run: (cd MDANSE_GUI && python setup.py bdist_wheel)
run: (cd MDANSE_GUI && python -m build)
# to supply options, put them in 'env', like:
# env:
# CIBW_SOME_OPTION: value
Expand Down
25 changes: 24 additions & 1 deletion .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -7,8 +7,31 @@
.pydevproject
.settings
.vscode
MANIFEST
*.pyc
sandbox/

# Distribution / packaging
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
share/python-wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST

# extensions
*.pyd

# pycharm
.idea
Binary file removed MDANSE/Data/HDF/dcsf.h5
Binary file not shown.
Binary file removed MDANSE/Data/HDF/disf.h5
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ac_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/apm_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/btt_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/castep_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ccf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/charmm_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/cn_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/comt_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/cp2k_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ct_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/dacf_reference.nc
Binary file not shown.
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/den_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/dftb_reference.nc
Binary file not shown.
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/disf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/dl_poly_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/dmol_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/dos_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/dp_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ecc_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/eisf_reference.nc
Binary file not shown.
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/gacf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/gdisf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/generic_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/gmft_reference.nc
Binary file not shown.
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/lammps_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/msd_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/mt_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/namd_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ndtsf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/op_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/pacf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/pdb_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/pdf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/rbt_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/rmsd_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/rmsf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/rmt_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/rog_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/sas_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/sd_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/sffsf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ssf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/temp_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/ut_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/vacf_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/vasp_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/vo_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/xplor_reference.nc
Binary file not shown.
Binary file removed MDANSE/Data/Jobs_reference_data/xssf_reference.nc
Binary file not shown.
Loading

0 comments on commit 9ead5a1

Please sign in to comment.