castep_outputs.utilities.constants

Module for constants used in castep_outputs.

Module Attributes

SHELLS	Atomic orbitals.
FST_D	First order cartesian directions.
SND_D	Second order cartesian directions in Voigt notation.
MINIMISERS	Valid CASTEP minimisers.
PAIR_POTS	Valid CASTEP pair potentials.
TAG_ALIASES	Aliases in .geom/.md files to fill names.
TS_TYPES	Input/output types used in transition state searches.
OutFormats	Valid formats castep_outputs can dump to.

castep_outputs.utilities.constants.FST_D = ('x', 'y', 'z')

First order cartesian directions.

castep_outputs.utilities.constants.MINIMISERS = ('bfgs', 'lbfgs', 'fire', 'tpsd', 'dmd', 'di')

Valid CASTEP minimisers.

castep_outputs.utilities.constants.OutFormats

Valid formats castep_outputs can dump to.

alias of Literal[‘json’, ‘pprint’, ‘print’, ‘ruamel’, ‘yaml’]

castep_outputs.utilities.constants.PAIR_POTS = ('LJ', 'BUCK', 'COUL', 'DZ', 'POL', 'BB', 'SHO', 'SW', 'MORS', 'POLM', 'LJ_S', 'PES', 'BU_S', 'TIP4', 'QUIP')

Valid CASTEP pair potentials.

castep_outputs.utilities.constants.SHELLS = ('s', 'p', 'd', 'f')

Atomic orbitals.

castep_outputs.utilities.constants.SND_D = ('xx', 'yy', 'zz', 'yz', 'xz', 'xy')

Second order cartesian directions in Voigt notation.

castep_outputs.utilities.constants.TAG_ALIASES = {'E': 'energy', 'F': 'force', 'P': 'pressure', 'R': 'position', 'S': 'stress', 'T': 'temperature', 'V': 'velocity', 'h': 'lattice_vectors', 'hv': 'lattice_velocity'}

Aliases in .geom/.md files to fill names.

castep_outputs.utilities.constants.TS_TYPES = {'PRO': 'product', 'REA': 'reagent', 'TST': 'test'}

Input/output types used in transition state searches.