pymatgen.cli.pmg_config module

Implementation for pmg config CLI.

add_config_var(tokens: list[str], backup_suffix: str) → None[source]: Add/update keys in .pmgrc.yaml config file.

build_bader(fortran_command='gfortran')[source]

Build bader package.

Parameters:: fortran_command –

build_enum(fortran_command: str = 'gfortran') → bool[source]

Build enum.

Parameters:: fortran_command –

configure_pmg(args: Namespace)[source]: Handle configure command.

install_software(install: Literal['enumlib', 'bader'])[source]: Install all optional external software.

setup_cp2k_data(cp2k_data_dirs: list[str]) → None[source]: Setup CP2K basis and potential data directory

setup_potcars(potcar_dirs: list[str])[source]: Setup POTCAR directories.