casm.vasp.io.VaspIO¶
-
class
casm.vasp.io.VaspIO(incarfile, ref_kpointsfile, ref_structurefile, structurefile, speciesfile, sort=False)[source]¶ Generate a set of VASP input files from settings files
- Contains:
self.incar: Incar object self.poscar: Poscar object self.kpoints: Kpoints object self.species: Species dict
Construct a VaspIO object
- Args:
incarfile: path to INCAR file ref_kpointsfile: path to a reference KPOINTS file ref_structurefile: path to a reference CASM structure.json or VASP POSCAR file, used for scaling k-points structurefile: path to CASM structure.json or VASP POSCAR file
for the configuration
speciesfile: path to SPECIES file
This functions reads the input files and generates self.kpoints appropriate for self.poscar given that ‘ref_kpointsfile’ is for ‘ref_structurefile’.
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__init__(incarfile, ref_kpointsfile, ref_structurefile, structurefile, speciesfile, sort=False)[source]¶ Construct a VaspIO object
- Args:
incarfile: path to INCAR file ref_kpointsfile: path to a reference KPOINTS file ref_structurefile: path to a reference CASM structure.json or VASP POSCAR file, used for scaling k-points structurefile: path to CASM structure.json or VASP POSCAR file
for the configuration
speciesfile: path to SPECIES file
This functions reads the input files and generates self.kpoints appropriate for self.poscar given that ‘ref_kpointsfile’ is for ‘ref_structurefile’.
Methods
__init__(incarfile, ref_kpointsfile, …[, sort])Construct a VaspIO object
write(dirpath)Write VASP input files in directory ‘dirpath’
write_potcar(filename[, sort])Write an appropriate POTCAR