diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 8975c5e4..4cac0ab4 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -19,10 +19,8 @@ jobs: fail-fast: false matrix: os: [macOS-latest, ubuntu-latest, windows-latest] - python-version: ["3.8", "3.9", "3.10"] + python-version: ["3.9", "3.10", "3.11"] exclude: - - os: windows-latest - python-version: "3.8" - os: windows-latest python-version: "3.9" diff --git a/examples/ethane.py b/examples/ethane.py deleted file mode 100644 index b7d82a05..00000000 --- a/examples/ethane.py +++ /dev/null @@ -1,42 +0,0 @@ -"""Example script for a parametrized ethane molecule.""" - -import parmed as pmd - -from foyer import Forcefield -from foyer.tests.utils import get_fn - -if __name__ == "__main__": - mol2_path = get_fn("ethane.mol2") - untyped_ethane = pmd.load_file(mol2_path, structure=True) - oplsaa = Forcefield(name="oplsaa") - ethane = oplsaa.apply(untyped_ethane, references_file="ethane.bib") - - print("Atoms:") - for atom in ethane.atoms: - print("Atom {} is typed as {}".format(atom, atom.type)) - - print("Bonds:") - for bond in ethane.bonds: - print("{} ".format(bond)) - - print("Angles:") - for angle in ethane.angles: - print("{} ".format(angle)) - - print("Dihedrals:") - for dihedral in ethane.dihedrals: - print("{} ".format(dihedral)) - - # Save to GROMACS - ethane.save("ethane.gro") - ethane.save("ethane.top") - - # Within the `Forcefield.apply` method, an intermediate OpenMM system is - # created. If you wish to use OpenMM, e.g. for use of potential forms not - # yet supported by ParmEd, you can simply stop the conversion process - # after the OpenMM System creation by directly invoking the internal - # method calls: - from foyer.forcefield import generate_topology - - omm_topology, positions = generate_topology(untyped_ethane) - omm_system = oplsaa.createSystem(topology=omm_topology)