atomate.qchem package¶
Subpackages¶
- atomate.qchem.firetasks package
- atomate.qchem.fireworks package
- atomate.qchem.workflows 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.
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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
()¶
-