aiida_vasp.commands.potcar

Commands for the potential interface.

Commandline util for dealing with potcar files.

Module Contents

Functions

potcar	Top level command for handling VASP POTCAR files.
try_grab_description	Try to get the description from an existing group if it’s not given.
detect_old_style_groups	Check for the existence of old style groups and prompt the user
uploadfamily	Upload a family of VASP potcar files.
listsymbols	List available symbols in a POTCAR family group.
integrity	Check the integrity of a POTCAR family
fix_inconsistent_symbols	Fix inconsistent families
upload_from_pymatgen	Upload a family of VASP potcar files from pymatgen
listfamilies	List available families of VASP potcar files.
exportfamily	Export a POTCAR family into a compressed tar archive or folder.
migratefamilies	Migrate the type_string associated with the potcar family groups.

Data

FUNCTIONAL_CHOICES

API

aiida_vasp.commands.potcar.FUNCTIONAL_CHOICES = ['PBE', 'PBE_52', 'PBE_52_W_HASH', 'PBE_54', 'PBE_54_W_HASH', 'PBE_64', 'LDA', 'LDA_52', 'LDA_52_W_H...

aiida_vasp.commands.potcar.potcar() → None

Top level command for handling VASP POTCAR files.

aiida_vasp.commands.potcar.try_grab_description(ctx, param, value)

Try to get the description from an existing group if it’s not given.

This is a click parameter callback.

aiida_vasp.commands.potcar.detect_old_style_groups() → None

Check for the existence of old style groups and prompt the user

aiida_vasp.commands.potcar.uploadfamily(path, name, description, stop_if_existing, dry_run)

Upload a family of VASP potcar files.

aiida_vasp.commands.potcar.listsymbols(family_name)

List available symbols in a POTCAR family group.

aiida_vasp.commands.potcar.integrity(family_name, show_each)

Check the integrity of a POTCAR family

aiida_vasp.commands.potcar.fix_inconsistent_symbols(family_name, dryrun)

Fix inconsistent families

aiida_vasp.commands.potcar.upload_from_pymatgen(functional, name, description, stop_if_existing, dry_run)

Upload a family of VASP potcar files from pymatgen

If you have pymatgen installed and configured to locate the correct VASP POTCAR files, you can use this command to upload a family of VASP potcar files into aiida-vasp.

aiida_vasp.commands.potcar.listfamilies(element, symbol, description)

List available families of VASP potcar files.

aiida_vasp.commands.potcar.exportfamily(path, name, dry_run, as_archive, verbose)

Export a POTCAR family into a compressed tar archive or folder.

aiida_vasp.commands.potcar.migratefamilies()

Migrate the type_string associated with the potcar family groups.

Previously, these groups has type_string: data.vasp.potcar.family. Since AiiDA 1.2, groups used by plugins should be defined by subclass and entrypoint names. This commands recreates the old style group using the PotcarGroup class.