autofragment.io.writers.orca

ORCA fragment and multi-job input file writer.

This module provides functions for generating ORCA input files for fragment-based calculations.

Functions

write_orca_fragment(fragments, filepath[, ...])	Write ORCA input file with all fragments combined.
write_orca_multijob(fragments, filepath[, ...])	Write ORCA multi-job input file with separate calculations per fragment.