casm.vaspwrapper.vasp_input_file_names

casm.vaspwrapper.vasp_input_file_names(dir, configname, clex, calc_subdir='', is_neb=False)[source]

Collect casm.vaspwrapper input files from the CASM project hierarchy

Looks for:

INCAR:
The base INCAR file used for calculations. Found via:

DirectoryStructure.settings_path_crawl

KPOINTS:

The KPOINTS file specifying the k-point grid for a reference structure which is then scaled to be approximately the same density for other structures. Found via:

DirectoryStructure.settings_path_crawl

KPOINTS_REF: (optional)

The reference structure used to determine the k-point density, if not running in Auto mode. If running VASP with AUTO KPOINTS mode, this file is not necessary. Found via:

DirectoryStructure.settings_path_crawl

structurefile:

The CASM structure.json or VASP POSCAR file giving the initial structure to be calculated.

SPECIES:

The SPECIES file specifying Vasp settings for each species in the structure.

Parameters:

  • dir (casm.project.DirectoryStructure instance) – CASM project directory hierarchy

  • configname (str) – The name of the configuration to be calculated

  • clex (casm.project.ClexDescription instance) – The cluster expansion being worked on. Used for the ‘calctype’ settings.

Returns:

filepaths (tuple(INCAR, KPOINTS, KPOINTS_REF, structurefile, SPECIES)) – A tuple containing the paths to the vaspwrapper input files

Raises:

If any required file is not found. –