mxene.prepare package

Submodules

mxene.prepare.conf_files module

This file is used to generated vasp input file (INCAR, run script) Custom modifications are recommended.

mxene.prepare.conf_files.cmd_sys(cmds)
mxene.prepare.conf_files.write_batch()

mxene.prepare.pre_kpoints module

mxene.prepare.pre_potcar module

############## Usage 1 ###################

sym_potcar_map = check_potcar(potpath=r”POT-database”) potcar = get_potcar(poscar, sym_potcar_map=sym_potcar_map)

############## Usage 2 (Avoid repeated calls) ###################

sym_potcar_map = check_potcar(potpath=r”POT-database”)

@functools.lru_cache(200) def get_potcar_lru(sym):

return Potcar(sym, sym_potcar_map=sym_potcar_map)

potcar = get_potcar_lru(tuple(poscar.site_symbols))

mxene.prepare.pre_potcar.check_potcar(potpath)

Check and get the potcar file. The potcar file name should start from element such as ‘Ag-POSCAR’,’Ag’,’Ag_sl’.

mxene.prepare.pre_potcar.get_potcar(poscar: Union[Poscar, Structure], sym_potcar_map: dict)

Read from sym_potcar_map according poscar message.

mxene.prepare.vaspinput module

class mxene.prepare.vaspinput.MXVaspInput(incar, kpoints, poscar, potcar, optional_files=None, **kwargs)

Bases: VaspInput

Class to contain a set of vasp input objects corresponding to a run.

Parameters:

  • incar – Incar object.

  • kpoints – Kpoints object.

  • poscar – Poscar object.

  • potcar – Potcar object.

  • optional_files – Other input files supplied as a dict of { filename: object}. The object should follow standard pymatgen conventions in implementing as_dict() and from_dict method.

static from_directory(input_dir, optional_files=None, structure_file='CONTCAR')

Read in a set of VASP input from a directory. Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless optional_filenames is specified.

Parameters:

  • input_dir (str) – Directory to read VASP input from.

  • optional_files (dict) – Optional files to read in as well as a dict of {filename: Object type}. Object type must have a static method from_file.

write_input(output_dir='auto', make_dir_if_not_present=True)

Write VASP inputs to a directory.

Parameters:

  • output_dir (str) – Directory to write to. Defaults to current directory (“.”).

  • make_dir_if_not_present (bool) – Create the directory if not present. Defaults to True.