pytest-CI #183
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name: CI | |
run-name: pytest-CI | |
on: | |
push: | |
branches: [ main ] | |
pull_request: | |
branches: [ main ] | |
jobs: | |
test-py310: | |
runs-on: ubuntu-latest | |
steps: | |
- uses: mamba-org/setup-micromamba@v1 | |
with: | |
micromamba-version: '1.5.0-0' | |
environment-name: 'test-env' | |
generate-run-shell: true | |
# constraints on env: | |
# - spglib / cp2k linking error for spglib > 2.0.* | |
# - openmm-torch 1.0 requires cuda | |
# - openmm-torch >1.0 requires python 3.9 | |
create-args: >- | |
python=3.10 | |
openmm-torch=1.*=*cpu* | |
openmm-plumed | |
py-plumed | |
cp2k=2024.1=*openmpi* | |
spglib=2.0.* | |
pip | |
-c conda-forge | |
init-shell: bash | |
cache-environment: true | |
post-cleanup: 'all' | |
- name: install pip dependencies and execute pytest | |
run: | | |
pip install typeguard==2.13.3 | |
pip install cython==0.29.36 matscipy prettytable | |
pip install git+https://github.com/molmod/molmod | |
pip install git+https://github.com/molmod/yaff | |
pip install e3nn==0.4.4 | |
pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables | |
pip install git+https://github.com/acesuit/MACE.git@55f7411 | |
pip install git+https://github.com/mir-group/nequip.git@develop --no-deps | |
pip install git+https://github.com/mir-group/allegro --no-deps | |
pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic | |
pip install pyscf | |
pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git' | |
cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow | |
cd psiflow | |
which cp2k.psmp | |
export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }} | |
export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data | |
pytest --skip-gpu --psiflow-config=.github/threadpool.yaml | |
shell: micromamba-shell {0} | |
test-py311: | |
runs-on: ubuntu-latest | |
steps: | |
- uses: mamba-org/setup-micromamba@v1 | |
with: | |
micromamba-version: '1.5.0-0' | |
environment-name: 'test-env' | |
generate-run-shell: true | |
# constraints on env: | |
# - spglib / cp2k linking error for spglib > 2.0.* | |
# - openmm-torch 1.0 requires cuda | |
# - openmm-torch >1.0 requires python 3.9 | |
create-args: >- | |
python=3.11 | |
openmm-torch=1.*=*cpu* | |
openmm-plumed | |
py-plumed | |
cp2k=2024.1=*openmpi* | |
spglib=2.0.* | |
pip | |
-c conda-forge | |
init-shell: bash | |
cache-environment: true | |
post-cleanup: 'all' | |
- name: install pip dependencies and execute pytest | |
run: | | |
pip install typeguard==2.13.3 | |
pip install cython==0.29.36 matscipy prettytable | |
pip install git+https://github.com/molmod/molmod | |
pip install git+https://github.com/molmod/yaff | |
pip install e3nn==0.4.4 | |
pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables | |
pip install git+https://github.com/acesuit/MACE.git@55f7411 | |
pip install git+https://github.com/mir-group/nequip.git@develop --no-deps | |
pip install git+https://github.com/mir-group/allegro --no-deps | |
pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic | |
pip install pyscf | |
pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git' | |
cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow | |
cd psiflow | |
which cp2k.psmp | |
export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }} | |
export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data | |
pytest --skip-gpu --psiflow-config=.github/threadpool.yaml | |
shell: micromamba-shell {0} |