atomate.qchem package

Submodules

atomate.qchem.database module

class atomate.qchem.database.QChemCalcDb(host='localhost', port=27017, database='qchem', collection='tasks', user=None, password=None)

Bases: atomate.utils.database.CalcDb

Class to help manage database insertions of QChem drones

__init__(host='localhost', port=27017, database='qchem', collection='tasks', user=None, password=None)

Initialize self. See help(type(self)) for accurate signature.

build_indexes(indexes=None, background=True)

Build the indexes.

Args:
indexes (list): list of single field indexes to be built. background (bool): Run in the background or not.
TODO: make sure that the index building is sensible and check for
existing indexes.
reset()

atomate.qchem.drones module

atomate.qchem.powerups module

Module contents