Programs

easyxtb.Program dataclass

Program(name: str, path: Path, runtypes: list[str])

Represents a quantum chemical program that can be run from the command line.

Pre-configured Programs

When the package is imported, Program instances for xtb and crest are automatically configured.

If you wish to change the binary used for one of the programs, set XTB.path or CREST.path as appropriate.

easyxtb.XTB module-attribute

XTB = Program('xtb', resolve_bin('xtb'), ['scc', 'grad', 'vip', 'vea', 'vipea', 'vomega', 'vfukui', 'dipro', 'esp', 'stm', 'opt', 'metaopt', 'path', 'modef', 'hess', 'ohess', 'metadyn', 'siman'])

easyxtb.CREST module-attribute

CREST = Program('crest', resolve_bin('crest'), ['sp', 'opt', 'ancopt', 'v1', 'v2', 'v2i', 'v3', 'v4', 'entropy', 'protonate', 'deprotonate', 'tautomerize', 'cregen', 'qcg', 'msreact'])