pygromos.files.qmmm package¶

Submodules¶

pygromos.files.qmmm.qmmm module¶

class pygromos.files.qmmm.qmmm.QMMM(in_value: str, _future_file: bool = False)[source]¶

Bases: pygromos.files._basics._general_gromos_file._general_gromos_file

DFTBELEMENTS: pygromos.files.blocks.qmmm_blocks.DFTBELEMENTS¶

MNDOELEMENTS: pygromos.files.blocks.qmmm_blocks.MNDOELEMENTS¶

MOPACELEMENTS: pygromos.files.blocks.qmmm_blocks.MOPACELEMENTS¶

ORCAELEMENTS: pygromos.files.blocks.qmmm_blocks.ORCAELEMENTS¶

QMUNIT: pygromos.files.blocks.qmmm_blocks.QMUNIT¶

QMZONE: pygromos.files.blocks.qmmm_blocks.QMZONE¶

TITLE: pygromos.files.blocks._general_blocks.TITLE¶

TURBOMOLEELEMENTS: pygromos.files.blocks.qmmm_blocks.TURBOMOLEELEMENTS¶

XTBELEMENTS: pygromos.files.blocks.qmmm_blocks.XTBELEMENTS¶

_health_check()[source]¶: Runs tests on the integrity of the file and spits out warnings members = [attr for attr in dir(self) if not callable(getattr(self, attr)) and attr.endswith(“ELEMENTS”)]

get_qm_engines() → List[str][source]¶

Returns the QM engine used

Returns: A list of strings (in case the user wanted for some reason specify more than one engine)
Return type: List[str]

path: str¶

read_file()[source]¶

give back the content. WARNING DEAPRECEATED.

Warning

DEAPRECEATED

Returns: key is the block name of the gromos file, any is the content of a block
Return type: Dict[str, any]

Module contents¶