dpgen.database package

Submodules

dpgen.database.entry module

class dpgen.database.entry.Entry(composition, calculator, inputs, data, entry_id=None, attribute=None, tag=None)[source]

Bases: MSONable

An lightweight Entry object containing key computed data for storing purpose.

as_dict()[source]

A JSON serializable dict representation of an object.

classmethod from_dict(d)[source]
Parameters

d – Dict representation.

Returns

MSONable class.

property number_element

dpgen.database.run module

dpgen.database.run.db_run(args)[source]
dpgen.database.run.parsing_gaussian(path, output='dpgen_db.json')[source]
dpgen.database.run.parsing_pwscf(path, output='dpgen_db.json')[source]
dpgen.database.run.parsing_vasp(path, config_info_dict, skip_init, output='dpgen_db.json', id_prefix=None)[source]

dpgen.database.vasp module

class dpgen.database.vasp.DPPotcar(symbols=None, functional='PBE', pp_file=None, pp_lists=None)[source]

Bases: MSONable

as_dict()[source]

A JSON serializable dict representation of an object.

classmethod from_dict(d)[source]
Parameters

d – Dict representation.

Returns

MSONable class.

classmethod from_file(filename)[source]
write_file(filename)[source]
class dpgen.database.vasp.VaspInput(incar, poscar, potcar, kpoints=None, optional_files=None, **kwargs)[source]

Bases: dict, MSONable

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

Args:

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 a as_dict() and from_dict method.

as_dict()[source]

A JSON serializable dict representation of an object.

classmethod from_dict(d)[source]
Parameters

d – Dict representation.

Returns

MSONable class.

static from_directory(input_dir, optional_files=None)[source]

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.

Args:

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='.', make_dir_if_not_present=True)[source]

Write VASP input to a directory.

Args:
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.