diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index c51c13d93..53a8d4175 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -29,23 +29,21 @@ jobs: shell: bash -l {0} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 name: Checkout Branch / Pull Request - name: Install Mamba (Linux) - uses: mamba-org/provision-with-micromamba@main + uses: mamba-org/setup-micromamba@v1 with: environment-file: environment-dev.yml - extra-specs: | - python=${{ matrix.python-version }} + python-version: ${{ matrix.python-version }} if: runner.os != 'Windows' - name: Install Mamba (Windows) - uses: mamba-org/provision-with-micromamba@main + uses: mamba-org/setup-micromamba@v1 with: environment-file: environment-dev-win.yml - extra-specs: | - python=${{ matrix.python-version }} + python-version: ${{ matrix.python-version }} if: runner.os == 'Windows' - name: Install Package @@ -76,15 +74,14 @@ jobs: shell: bash -l {0} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 name: Checkout Branch / Pull Request - name: Install Mamba - uses: mamba-org/provision-with-micromamba@main + uses: mamba-org/setup-micromamba@v1 with: environment-file: environment-dev.yml - extra-specs: | - python=3.8 + python-version: "3.10" - name: Clone Foyer and GMSO run: | diff --git a/mbuild/tests/test_compound.py b/mbuild/tests/test_compound.py index 412da8442..dc6d46444 100644 --- a/mbuild/tests/test_compound.py +++ b/mbuild/tests/test_compound.py @@ -433,17 +433,24 @@ def test_save_resnames_single(self, c3, n4): assert struct.residues[0].number == 1 assert struct.residues[1].number == 2 - def test_save_residue_map(self, methane): - filled = mb.fill_box(methane, n_compounds=20, box=[0, 0, 0, 4, 4, 4]) + def test_save_residue_map(self, ethane): + filled = mb.fill_box(ethane, n_compounds=100, box=[0, 0, 0, 4, 4, 4]) t0 = time.time() - filled.save("filled.mol2", forcefield_name="oplsaa", residues="Methane") + foyer_kwargs = {"use_residue_map": True} + filled.save( + "filled.mol2", + forcefield_name="oplsaa", + residues="Ethane", + foyer_kwargs=foyer_kwargs, + ) t1 = time.time() + foyer_kwargs = {"use_residue_map": False} filled.save( "filled.mol2", forcefield_name="oplsaa", overwrite=True, - residues="Methane", + residues="Ethane", foyer_kwargs=foyer_kwargs, ) t2 = time.time()