Update shell command syntax in tests.yml

Author: xiaochendu

.github/workflows/tests.yml

@@ -28,34 +28,34 @@ jobs:
 
     # 3. Install PyTorch using pip
     - name: Install PyTorch with pip
-      shell: micromamba-shell bash
+      shell: micromamba-shell {0}
       run: |
         pip install "torch<2.6.0,>=2.1.0"
 
     # 4. Install local and dev dependencies using uv
     - name: Install Python dependencies with uv
-      shell: micromamba-shell bash
+      shell: micromamba-shell {0}
       run: |
         uv pip install -e '.[dev]'
 
     # 5. Set up environment variables for LAMMPS
     - name: Configure LAMMPS paths
-      shell: micromamba-shell bash
+      shell: micromamba-shell {0}
       run: |
         echo "LAMMPS_POTENTIALS=$GITHUB_WORKSPACE/mcmc/potentials" >> $GITHUB_ENV
         echo "LAMMPS_COMMAND=$(which lmp)" >> $GITHUB_ENV
         echo "ASE_LAMMPSRUN_COMMAND=$(which lmp)" >> $GITHUB_ENV
 
     # 6. Display environment variables for debugging
     - name: Print LAMMPS paths
-      shell: micromamba-shell bash
+      shell: micromamba-shell {0}
       run: |
         echo "LAMMPS_POTENTIALS = $LAMMPS_POTENTIALS"
         echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
         echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"
 
     # 7. Run test suite
     - name: Run tests with pytest
-      shell: micromamba-shell bash
+      shell: micromamba-shell {0}
       run: |
         pytest --capture=no --cov --cov-report=xml