pymatgen.cli.pmg_analyze module

Implementation for pmg analyze CLI.

analyze(args)[source]

Master function controlling which analysis to call.

Parameters:

args (dict) – args from argparse.

get_energies(rootdir, reanalyze, verbose, quick, sort, fmt)[source]

Get energies of all vaspruns in directory (nested).

Parameters:
  • rootdir (str) – Root directory.

  • reanalyze (bool) – Whether to ignore saved results and reanalyze

  • verbose (bool) – Verbose mode or not.

  • quick (bool) – Whether to perform a quick analysis (using OSZICAR instead of vasprun.xml

  • sort (bool) – Whether to sort the results in ascending order.

  • fmt (str) – tablefmt passed to tabulate.

get_magnetizations(dir: str, ion_list: list[int])[source]

Get magnetization info from OUTCARs.

Parameters:
  • dir (str) – Directory name

  • ion_list (list[int]) – List of ions to obtain magnetization information for.

Returns:

0 if successful.

Return type:

int