autofragment.io.writers

Quantum chemistry program output file writers for AutoFragment.

This module provides writers for generating input files for various QC programs with fragment annotations: - GAMESS: FMO, EFMO, EFP methods - Psi4: Fragment, SAPT methods - Q-Chem: EFP, XSAPT, FRAGMO methods - NWChem: Fragment, BSSE methods - ORCA: Multi-job fragment calculations - QCSchema: JSON format with fragment annotations - Molpro: SAPT, DF-LMP2 methods - Turbomole: Fragment calculations - CFOUR: Fragment calculations - Generic XYZ: With fragment markers - PDB: With fragments as chains/models

Modules

cfour	CFOUR fragment input file writer.
gamess	GAMESS FMO/EFMO/EFP input file writer.
molpro	Molpro SAPT and DF-LMP2 input file writer.
nwchem	NWChem fragment and BSSE input file writer.
orca	ORCA fragment and multi-job input file writer.
pdb_writer	PDB file writer with fragments as chains/models.
psi4	Psi4 fragment and SAPT input file writer.
qchem	Q-Chem EFP/XSAPT/FRAGMO input file writer.
qcschema_writer	QCSchema JSON writer with fragment annotations.
registry	Format registry for extensible I/O.
turbomole	Turbomole fragment input file writer.
xyz_writer	XYZ file writer with fragment markers.