def _get_eos(filename, scheme): # build proatom database atoms = glob.glob('chemtools/data/atom_0*') proatomdb = ProAtomDB.from_files(atoms, "power:5e-8:20:40:146") # load molecule & make grid, denspart, and eos instances with path('chemtools.data', filename) as file_path: mol = Molecule.from_file(file_path) grid = MolecularGrid.from_molecule(mol, specs='power:5e-8:20:40:146', k=4, rotate=False) part = DensPart.from_molecule(mol, scheme=scheme, grid=grid, local=False, proatomdb=proatomdb) return EOS(mol, part)
def get_proatomdb_hf_lan(): '''Return a proatomdb of H, O, Si at hf/LANL2MB for testing purposes''' fns = glob(context.get_fn('test/atom_???_???_hf_lan.fchk')) return ProAtomDB.from_files(fns)
def get_proatomdb_hf_sto3g(): '''Return a proatomdb of H and O at hf/sto-3g for testing purposes''' fns = glob(context.get_fn('test/atom_???_???_hf_sto3g.fchk')) return ProAtomDB.from_files(fns)
def get_proatomdb_cp2k(): '''Return a proatomdb of pseudo oxygens and one silicon for testing purposes''' fns = glob(context.get_fn('test/atom_*.cp2k.out')) return ProAtomDB.from_files(fns)