High-level database API

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collections

MolSymPy reference-structure collections.

Usage

from molsympy.collections import symmetrized, unsymmetrized

# idealized / symmetrized structures
for name in symmetrized.names:
    atoms = symmetrized[name]

# raw / unsymmetrized structures
atoms = unsymmetrized['C2v_1']
print(unsymmetrized.point_groups)

Attributes:

• symmetrized –

  Idealized / symmetrized structures.

• unsymmetrized –

  Raw / unsymmetrized structures.

symmetrized module-attribute

symmetrized = MolSymPyCollection(_load_npz(sym=True), is_symmetrized=True)

Idealized / symmetrized structures.

Usage

from molsympy.collections import symmetrized

for name in symmetrized.names:
    atoms = symmetrized[name]

unsymmetrized module-attribute

unsymmetrized = MolSymPyCollection(_load_npz(sym=False), is_symmetrized=False)

Raw / unsymmetrized structures.

Usage

from molsympy.collections import unsymmetrized

for name in unsymmetrized.names:
    atoms = unsymmetrized[name]