Loading .github/workflows/main.yml +2 −2 Original line number Diff line number Diff line Loading @@ -12,7 +12,7 @@ jobs: strategy: fail-fast: false matrix: python-version: [3.7, 3.8] python-version: [3.7, 3.8, 3.9] steps: - uses: actions/checkout@v2 - name: Cache pip modules for Linux Loading Loading @@ -40,7 +40,7 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest, windows-latest] python-version: [3.7, 3.8] python-version: [3.7, 3.8, 3.9] #include: # - os: ubuntu-latest # python-version: 3.6 Loading env.common.yml +3 −3 Original line number Diff line number Diff line Loading @@ -8,11 +8,11 @@ dependencies: - pdbfixer - rdkit - mdtraj - numpy==1.19.* - numpy==1.20.* - pip==20.2.* - pip: - biopython - dgllife==0.2.* - dgllife==0.2.8 - lightgbm==3.* - matminer - mordred Loading @@ -25,7 +25,7 @@ dependencies: - tensorflow~=2.5 - tensorflow_probability==0.12.* - tensorflow_addons==0.12.* - torch-geometric==1.6.0 - torch-geometric==1.7.0 - transformers==4.6.* - xgboost==1.* - git+https://github.com/samoturk/mol2vec env.cpu.mac.yml +6 −8 Original line number Diff line number Diff line dependencies: - pip: - -f https://pytorch-geometric.com/whl/torch-1.6.0+cpu.html - dgl==0.5.* - torch==1.6.0 - torchvision==0.7.0 - torch-cluster==1.5.9 - torch-scatter==2.0.6 - torch-sparse==0.6.9 - torch-spline-conv==1.2.1 - -f https://pytorch-geometric.com/whl/torch-1.8.0+cpu.html - dgl==0.6.* - torch==1.8.0 - torchvision==0.9.0 - torch-scatter - torch-sparse env.gpu.yml +6 −8 Original line number Diff line number Diff line dependencies: - pip: - -f https://download.pytorch.org/whl/torch_stable.html - -f https://pytorch-geometric.com/whl/torch-1.6.0+cu101.html - dgl-cu101==0.5.* - torch==1.6.0+cu101 - torchvision==0.7.0+cu101 - torch-cluster==1.5.9 - torch-scatter==2.0.6 - torch-sparse==0.6.9 - torch-spline-conv==1.2.1 - -f https://pytorch-geometric.com/whl/torch-1.8.0+cu111.html - dgl-cu111==0.6.* - torch==1.8.0+cu111 - torchvision==0.9.0+cu101 - torch-scatter - torch-sparse Loading
.github/workflows/main.yml +2 −2 Original line number Diff line number Diff line Loading @@ -12,7 +12,7 @@ jobs: strategy: fail-fast: false matrix: python-version: [3.7, 3.8] python-version: [3.7, 3.8, 3.9] steps: - uses: actions/checkout@v2 - name: Cache pip modules for Linux Loading Loading @@ -40,7 +40,7 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest, windows-latest] python-version: [3.7, 3.8] python-version: [3.7, 3.8, 3.9] #include: # - os: ubuntu-latest # python-version: 3.6 Loading
env.common.yml +3 −3 Original line number Diff line number Diff line Loading @@ -8,11 +8,11 @@ dependencies: - pdbfixer - rdkit - mdtraj - numpy==1.19.* - numpy==1.20.* - pip==20.2.* - pip: - biopython - dgllife==0.2.* - dgllife==0.2.8 - lightgbm==3.* - matminer - mordred Loading @@ -25,7 +25,7 @@ dependencies: - tensorflow~=2.5 - tensorflow_probability==0.12.* - tensorflow_addons==0.12.* - torch-geometric==1.6.0 - torch-geometric==1.7.0 - transformers==4.6.* - xgboost==1.* - git+https://github.com/samoturk/mol2vec
env.cpu.mac.yml +6 −8 Original line number Diff line number Diff line dependencies: - pip: - -f https://pytorch-geometric.com/whl/torch-1.6.0+cpu.html - dgl==0.5.* - torch==1.6.0 - torchvision==0.7.0 - torch-cluster==1.5.9 - torch-scatter==2.0.6 - torch-sparse==0.6.9 - torch-spline-conv==1.2.1 - -f https://pytorch-geometric.com/whl/torch-1.8.0+cpu.html - dgl==0.6.* - torch==1.8.0 - torchvision==0.9.0 - torch-scatter - torch-sparse
env.gpu.yml +6 −8 Original line number Diff line number Diff line dependencies: - pip: - -f https://download.pytorch.org/whl/torch_stable.html - -f https://pytorch-geometric.com/whl/torch-1.6.0+cu101.html - dgl-cu101==0.5.* - torch==1.6.0+cu101 - torchvision==0.7.0+cu101 - torch-cluster==1.5.9 - torch-scatter==2.0.6 - torch-sparse==0.6.9 - torch-spline-conv==1.2.1 - -f https://pytorch-geometric.com/whl/torch-1.8.0+cu111.html - dgl-cu111==0.6.* - torch==1.8.0+cu111 - torchvision==0.9.0+cu101 - torch-scatter - torch-sparse
