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main.yml
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name: AtomGPT github action
on: [push, pull_request]
jobs:
miniconda:
name: Miniconda ${{ matrix.os }}
runs-on: ${{ matrix.os }}
strategy:
matrix:
os: ["ubuntu-latest"]
steps:
- uses: actions/checkout@v2
- uses: conda-incubator/setup-miniconda@v2
with:
activate-environment: test
environment-file: environment.yml
python-version: "3.10"
auto-activate-base: false
- shell: bash -l {0}
run: |
conda info
conda list
- name: Lint
shell: bash -l {0}
run: |
conda install flake8 pycodestyle pydocstyle
#flake8 --ignore E203,W503 --exclude=examples,tests,scripts --statistics --count --exit-zero intermat/calculators.py intermat/generate.py
#pycodestyle --ignore E203,W503 --exclude=examples,tests,scripts intermat
#pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count intermat
- name: Run pytest
shell: bash -l {0}
run: |
#source ~/.bashrc
find . -type f > before_test_files.txt
conda env create -f environment.yml
conda activate atomgpt
conda install pytest coverage codecov
#conda install pytest coverage codecov pandas numpy matplotlib phonopy scikit-learn jarvis-tools --quiet
#export DGLBACKEND=pytorch
#export CUDA_VISIBLE_DEVICES="-1"
#pip install phonopy flake8 pytest pycodestyle pydocstyle codecov pytest-cov coverage
python setup.py develop
echo 'environment.yml'
conda env export
echo 'forward model'
python atomgpt/forward_models/forward_models.py --config_name atomgpt/examples/forward_model/config.json
coverage run -m pytest
coverage report -m -i
codecov
#codecov --token="85bd9c5d-9e55-4f6d-bd69-350ee5e3bb41"
#train_alignn.py -h
#echo 'Pre-trained models'
#pretrained.py -h
#find . -type f > after_test_files.txt