xyz-parser 0.0.11

Parser of the xyz file format. Used in chemistry.

xyz_parser

A python parser for the fileformat (.xyz) used for storing computational chemistry data.

Install

pip install xyz_parser

Use

import xyz_parser

with open('molecules.xyz') as mols_file:
    molecule = xyz_parser.parse(mols_file)

for molecule in molecules:
    print(f'{molecule.natoms=}')
    print(f'{molecule.comment=}')
    for atom in molecule.data:
        print(f'{atom['atom']=}', end='')
        print(f'{atom['xyz']=}', end='')
        print(f'{atom['extra']=}', end='')