dpgen.database package

Submodules

dpgen.database.entry module

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

Bases: MSONable

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

Attributes

number_element

Methods

as_dict()	A JSON serializable dict representation of an object.
from_dict(d)	param d Dict representation.
to_json()	Returns a json string representation of the MSONable object.
unsafe_hash()	Returns an hash of the current object.
validate_monty(v)	pydantic Validator for MSONable pattern

as_dict()

A JSON serializable dict representation of an object.

classmethod from_dict(d)

Parameters

d – Dict representation.

Returns

MSONable class.

property number_element

dpgen.database.run module

dpgen.database.run.db_run(args)

dpgen.database.run.parsing_gaussian(path, output='dpgen_db.json')

dpgen.database.run.parsing_pwscf(path, output='dpgen_db.json')

dpgen.database.run.parsing_vasp(path, config_info_dict, skip_init, output='dpgen_db.json', id_prefix=None)

dpgen.database.vasp module

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

Bases: MSONable

Methods

as_dict()	A JSON serializable dict representation of an object.
from_dict(d)	param d Dict representation.
to_json()	Returns a json string representation of the MSONable object.
unsafe_hash()	Returns an hash of the current object.
validate_monty(v)	pydantic Validator for MSONable pattern

from_file
write_file

as_dict()

A JSON serializable dict representation of an object.

classmethod from_dict(d)

Parameters

d – Dict representation.

Returns

MSONable class.

classmethod from_file(filename)

write_file(filename)

class dpgen.database.vasp.VaspInput(incar, poscar, potcar, kpoints=None, optional_files=None, **kwargs)

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.

Methods

as_dict()	A JSON serializable dict representation of an object.
clear()
copy()
from_dict(d)	param d Dict representation.
from_directory(input_dir[, optional_files])	Read in a set of VASP input from a directory.
fromkeys(iterable[, value])	Create a new dictionary with keys from iterable and values set to value.
get(key[, default])	Return the value for key if key is in the dictionary, else default.
items()
keys()
pop(k[,d])	If key is not found, d is returned if given, otherwise KeyError is raised
popitem()	2-tuple; but raise KeyError if D is empty.
setdefault(key[, default])	Insert key with a value of default if key is not in the dictionary.
to_json()	Returns a json string representation of the MSONable object.
unsafe_hash()	Returns an hash of the current object.
update([E, ]**F)	If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]
validate_monty(v)	pydantic Validator for MSONable pattern
values()
write_input([output_dir, ...])	Write VASP input to a directory.

as_dict()

A JSON serializable dict representation of an object.

classmethod from_dict(d)

Parameters

d – Dict representation.

Returns

MSONable class.

static from_directory(input_dir, optional_files=None)

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)

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.