casm.vasp.io.IndividualSpecies

class casm.vasp.io.IndividualSpecies(values, tags, potcardir_base)

The IndividualSpecies class contains:

self.name: the name as listed in the POS file self.alias: the species file lists the name, POSCAR printing uses this string self.tags: (dict) the tags that need to be modified in the INCAR for this specie (ex. MAGMOM = -1)

All values are stored as strings.

self.write_potcar: decides if a POTCAR file needs to be written for this specie

(for example, you have Mn3 and Mn4 but want to write only one POTCAR, set

one of them to true and the other to false)

self.potcardir_base: common directory for all POTCARs self.potcar_location: location of POTCAR directory relative to self.potcardir_base self.potcardir: directory containing particular POTCAR (self.potcardir_base joined with self.potcar_location)

Construct an IndividualSpecies.

Args:

values: (str list) entries in SPECIES file row tags: (str list) column names 4+ in SPECIES file, INCAR tags that need to be modified potcardir_base: (str) common directory for all POTCARs

__init__(values, tags, potcardir_base)

Construct an IndividualSpecies.

Args:

values: (str list) entries in SPECIES file row tags: (str list) column names 4+ in SPECIES file, INCAR tags that need to be modified potcardir_base: (str) common directory for all POTCARs

Methods

__init__(values, tags, potcardir_base)	Construct an IndividualSpecies.
print_all()
write(file)	Write IndividualSpecies line
write_header(file)	Write header to a file