Source code for aiida_crystal17.cmndline.basis_set

#!/usr/bin/env python
# -*- coding: utf-8 -*-
# Copyright 2019 Chris Sewell
# This file is part of aiida-crystal17.
# This program is free software; you can redistribute it and/or modify
# it under the terms and conditions
# of version 3 of the GNU Lesser General Public License.
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# GNU Lesser General Public License for more details.
from aiida.cmdline.commands.cmd_verdi import verdi
from aiida.cmdline.params import types
from aiida.cmdline.utils import decorators
import click
from click_spinner import spinner as cli_spinner
from jsonextended import edict
import tabulate

from aiida_crystal17.cmndline import options"crystal17.basis")
def basisset():
    """Commandline interface for working with Crystal Basis Set Data."""

    "node", type=types.DataParamType(sub_classes=("",))
@click.option("--content", "-c", is_flag=True, help="include full basis content")
def show(node, content):
    """Show the contents of a basis set node."""
    edict.pprint(node.metadata, depth=None, print_func=click.echo)
    if content:

[docs]def 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. """ from import BasisSetData group_name = ctx.params["name"] existing_groups = BasisSetData.get_basis_groups() existing_group_names = [ for group in existing_groups] if not value: if group_name in existing_group_names: return BasisSetData.get_basis_group(group_name).description else: raise click.MissingParameter( "A new group must be given a description.", param=param ) return value
# pylint: disable=too-many-arguments @basisset.command() @options.PATH(help="Path to a folder containing the Basis Set files") @click.option("--ext", default="basis", help="the file extension to filter by") @options.FAMILY_NAME() @options.DESCRIPTION(help="A description for the family", callback=try_grab_description) @click.option( "--stop-if-existing", is_flag=True, help="Abort when encountering a previously uploaded Basis Set file", ) @options.DRY_RUN() @decorators.with_dbenv() def uploadfamily(path, ext, name, description, stop_if_existing, dry_run): """Upload a family of CRYSTAL Basis Set files.""" from import BasisSetData with cli_spinner(): nfiles, num_uploaded = BasisSetData.upload_basisset_family( path, name, description, stop_if_existing=stop_if_existing, extension=".{}".format(ext), dry_run=dry_run, ) click.echo( "Basis Set files found and added to family: {}, of those {} " "were newly uploaded".format(nfiles, num_uploaded) ) if dry_run: click.echo("No files were uploaded due to --dry-run.") @basisset.command() @click.option( "-e", "--element", multiple=True, help="Filter for families containing potentials for all given elements.", ) @click.option("-d", "--with-description", is_flag=True) @click.option("-p", "--list-pks", is_flag=True) @decorators.with_dbenv() def listfamilies(element, with_description, list_pks): """List available families of CRYSTAL Basis Set files.""" from import BasisSetData groups = BasisSetData.get_basis_groups( filter_elements=None if not element else element ) table = [["Family", "Num Basis Sets"]] if with_description: table[0].append("Description") if list_pks: table[0].append("Pks") for group in groups: row = [group.label, len(group.nodes)] if with_description: row.append(group.description) if list_pks: row.append(",".join([str( for n in group.nodes])) table.append(row) if len(table) > 1: click.echo(tabulate.tabulate(table, headers="firstrow")) click.echo() elif element: click.echo("No Basis Set family contains all given elements and symbols.") else: click.echo("No Basis Set family available.")