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)
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)
