move the remaining conda deps to a yml file

DeepRank · Jun 20, 2024 · bd53c1f · bd53c1f
1 parent 289719a
commit bd53c1f
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Showing 2 changed files with 21 additions and 13 deletions.
diff --git a/.github/actions/install-python-and-package/action.yml b/.github/actions/install-python-and-package/action.yml
@@ -50,19 +50,6 @@ runs:
         which python3
         python3 --version
 
-    - name: Install dependencies
-      shell: bash -l {0}
-      run: |
-        # Install deeprank2 conda dependencies
-        ## DSSP and libcifpp
-        conda install -c sbl dssp>=4.2.2.1 libcifpp>=5.1.0
-        ## MSMS
-        conda install -c bioconda msms>=2.6.1
-        ## Pytorch
-        conda install -c pytorch pytorch=2.1.1 torchvision>=0.16.1 torchaudio>=2.1.1 cpuonly>=2.0
-        ## PyG
-        conda install -c pyg pyg>=2.4.0 pytorch-scatter>=2.1.2 pytorch-sparse>=0.6.18 pytorch-cluster>=1.6.3 pytorch-spline-conv>=1.2.2
-
     - name: Install the GitHub repository version of the package
       shell: bash -l {0}
       if: ${{ inputs.pkg-installation-type == 'repository' }}

diff --git a/env/deeprank2.yml b/env/deeprank2.yml
@@ -0,0 +1,21 @@
+name: deeprank2
+channels:
+  - pytorch
+  - pyg
+  - bioconda
+  - defaults
+  - conda-forge
+  - sbl
+dependencies:
+  - sbl::libcifpp>=5.1.0
+  - sbl::dssp>=4.2.2.1
+  - msms>=2.6.1
+  - pytorch=2.1.1
+  - torchvision>=0.16.1
+  - torchaudio>=2.1.1
+  - cpuonly>=2.0
+  - pyg>=2.4.0
+  - pytorch-scatter>=2.1.2
+  - pytorch-sparse>=0.6.18
+  - pytorch-cluster>=1.6.3
+  - pytorch-spline-conv>=1.2.2