autofragment.io.readers.qcschema

QCSchema JSON file reader.

This module provides functions for reading QCSchema JSON files (MolSSI standard format) into ChemicalSystem objects.

Reference: https://molssi-qc-schema.readthedocs.io/

Functions

qcschema_to_system(data)	Convert QCSchema dictionary to ChemicalSystem.
read_qcschema(filepath)	Read QCSchema JSON file into ChemicalSystem.
read_qcschema_multi(filepath)	Read multiple molecules from a QCSchema JSON array.