TST: append LAMMPS paths

learningmatter-mit · Jul 18, 2024 · 3370673 · 3370673
1 parent 451bf45
commit 3370673
Showing 1 changed file with 10 additions and 0 deletions.
diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml
@@ -27,6 +27,16 @@ jobs:
     - name: Install pip dependencies
       run: |
         pip install -e '.[dev]'
+    - name: Append LAMMPS paths
+      run: |
+        echo "LAMMPS_POTENTIALS=$GITHUB_WORKSPACE/mcmc/potentials" >> $GITHUB_ENV
+        echo "LAMMPS_POTENTIALS=$LAMMPS_POTENTIALS"
+
+        echo "LAMMPS_COMMAND=$CONDA/vssr-mc/bin/lmp" >> $GITHUB_ENV
+        echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
+        
+        echo "ASE_LAMMPSRUN_COMMAND=$LAMMPS_COMMAND" >> $GITHUB_ENV
+        echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"
     - name: Test with pytest
       run: |
         pytest -rP --cov --cov-report=xml