autofragment.io.writers.qcschema_writer

QCSchema JSON writer with fragment annotations.

This module provides functions for writing ChemicalSystem and Fragment data to QCSchema-compliant JSON format.

Functions

system_to_qcschema(system[, fragments, ...])	Convert ChemicalSystem to QCSchema dictionary.
write_qcmanybody_input(system, filepath, ...)	Write QCSchema ManyBodyInput specification for QCManyBody.
write_qcschema(system, filepath[, ...])	Write ChemicalSystem to QCSchema JSON file.
write_qcschema_input(system, filepath[, ...])	Write QCSchema input specification.