casm.vasp.io.Poscar

class casm.vasp.io.Poscar(filename, species=None, legacy_support=True)

The Poscar class contains:

self.header: Contains POSCAR header line with whitespace stripped from beginning and end self.scaling: lattice scale self._lattice: the lattice; lattice vectors are stored as rows in a numpy array self._reciprocal_lattice: the reciprocal lattice; lattice vectors are stored as rows in a numpy array self.SD_FLAG: True or False, Selective Dynamics Flag self.type_atoms: lists the specie names as in the POS (ex. [Mn3 Mn4]) self.type_atoms_alias: lists the POTCAR names for the species self.num_atoms: lists the atoms as in the POS (ex. [1 1]) self.coord_mode: Contains the coordinate mode text from POSCAR, with whitespace stripped from beginning and end self.basis: a list of Site objects

Construct a Poscar object from ‘filename’

Args:

filename = POS/POSCAR file or structure.json file to read species = (default None) If given a Species dict, it is used to set self.type_atoms_alias for determining which POTCARs to use

__init__(filename, species=None, legacy_support=True)

Construct a Poscar object from ‘filename’

Args:

filename = POS/POSCAR file or structure.json file to read species = (default None) If given a Species dict, it is used to set self.type_atoms_alias for determining which POTCARs to use

Methods

__init__(filename[, species, legacy_support])	Construct a Poscar object from ‘filename’
apply_deformation([deformation])	applies a deformation which is array of size 3 X 3
basis_dict()	Return a dictionary where keys are unique specie ‘alias’ and values are lists of atoms.
lattice([index])	Returns the lattice, or lattice vector ‘index’, as numpy array
read(filename[, species, legacy_support])	Reads a POS/POSCAR from ‘filename’
read_structure_json(filename[, species])	Reads a structure from structure.json file ‘filename’
reciprocal_lattice([index])	Returns the reciprocal lattice vector ‘index’, as numpy array
reciprocal_volume([reciprocal_lattice])	Returns scalar triple product of reciprocal lattice vector
unsort_dict()	Return a dict to unsort atom order.
update(species)	Set self.type_atoms_alias and self.basis[x].alias according to Species dict.
volume([lattice])	Returns scalar triple product of lattice vectors
write(filename[, sort])	Write Poscar to ‘filename’.