atomate.vasp package

Subpackages

Submodules

atomate.vasp.config module

atomate.vasp.database module

atomate.vasp.drones module

atomate.vasp.powerups module

atomate.vasp.submission_filter module

class atomate.vasp.submission_filter.SubmissionFilter(is_valid=True, potcar_exists=True, max_natoms=200, is_ordered=True, not_in_MP=True, MAPI_KEY=None, require_bandstructure=False)

Bases: pymatgen.alchemy.filters.AbstractStructureFilter

NO_POTCARS = ['Po', 'At', 'Rn', 'Fr', 'Ra', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr']
__init__(is_valid=True, potcar_exists=True, max_natoms=200, is_ordered=True, not_in_MP=True, MAPI_KEY=None, require_bandstructure=False)

Initialize a submission filter for checking that structures are valid for calculations.

Args:
is_valid (bool): If true, checks structure validity potcar_exists (bool): If true, ensures all elements have VASP PAW_PBE POTCAR max_natoms (int): If not None, ensures structure has <=max_natoms atoms is_ordered (bool): If true, ensures structure is ordered not_in_MP (bool): If true, ensures structure not in MP MAPI_KEY (str): For MP checks, your MAPI key if not previously set as config var require_bandstructure (bool): For MP checks, require a band structure calc
as_dict()
classmethod from_dict(d)
test(structure)

atomate.vasp.vasp_config module

atomate.vasp.vasp_powerups module

Module contents