move dssp and msms out of the yml env file

DeepRank · Jun 17, 2024 · c0c77f3 · c0c77f3
1 parent 73969e6
commit c0c77f3
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Showing 2 changed files with 9 additions and 2 deletions.
diff --git a/.github/actions/install-python-and-package/action.yml b/.github/actions/install-python-and-package/action.yml
@@ -51,6 +51,15 @@ runs:
         which python3
         python3 --version
 
+    - name: Install dependencies
+      shell: bash -l {0}
+      run: |
+        # Install deeprank2 conda dependencies
+        ## DSSP
+        conda install -c sbl dssp>=4.2.2.1
+        ## MSMS
+        conda install -c bioconda msms>=2.6.1
+
     - 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
@@ -11,8 +11,6 @@ dependencies:
   - pip>=23.3
   - notebook>=7.0.6
   - sbl::libcifpp>=5.1.0
-  - sbl::dssp>=4.2.2.1
-  - msms>=2.6.1
   - markov_clustering>=0.0.6
   - pytorch=2.1.1
   - torchvision>=0.16.1