Create main.yml

.github/workflows/main.yml

@@ -0,0 +1,56 @@
+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 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
+            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
+            
+
+