def main(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import WorkflowFactory, Code
from aiida.work import submit
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
code = Code.get_from_string('{}@{}'.format(code, computer))
workflow = WorkflowFactory('vasp.relax')
inputs = AttributeDict()
inputs.structure = create_structure_perturbed()
inputs.kpoints = AttributeDict()
inputs.kpoints.distance = get_data_node('float', 0.2)
inputs.relax = AttributeDict()
inputs.convergence = AttributeDict()
inputs.convergence.shape = AttributeDict()
inputs.convergence.on = get_data_node('bool', True)
inputs.convergence.positions = get_data_node('float', 0.1)
inputs.incar_add = get_data_node('parameter', dict={
'nsw': 1, 'ediffg': -0.0001, 'encut': 240, 'ismear': 0, 'sigma': 0.1, 'system': 'test-case:test_relax_wf',
}) # yapf: disable
inputs.restart = AttributeDict()
inputs.code = code
inputs.potcar_family = get_data_node('str', pot_family)
inputs.potcar_mapping = get_data_node('parameter', dict={'Si': 'Si'})
options = AttributeDict()
options.queue_name = queue
options.resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 4}
inputs.options = get_data_node('parameter', dict=options)
submit(workflow, **inputs)
def main(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import WorkflowFactory, Code
from aiida.work import submit
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
code = Code.get_from_string('{}@{}'.format(code, computer))
workflow = WorkflowFactory('vasp.base')
inputs = AttributeDict()
inputs.structure = create_structure_Si()
inputs.kpoints = create_kpoints()
inputs.incar = create_params_simple()
inputs.code = code
inputs.potcar_family = get_data_node('str', pot_family)
inputs.potcar_mapping = get_data_node('parameter', dict={'Si': 'Si'})
options = AttributeDict()
options.queue_name = queue
options.resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 4}
inputs.options = get_data_node('parameter', dict=options)
submit(workflow, **inputs)
def simple(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import CalculationFactory, Code
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
pot_cls = get_data_cls('vasp.potcar')
pot_si = pot_cls.find_one(family=pot_family, full_name='Si')
vasp_calc = CalculationFactory('vasp.vasp')()
vasp_calc.use_structure(create_structure_Si())
vasp_calc.use_kpoints(create_kpoints())
vasp_calc.use_parameters(create_params_simple())
code = Code.get_from_string('{}@{}'.format(code, computer))
vasp_calc.use_code(code)
vasp_calc.use_potential(pot_si, 'Si')
vasp_calc.set_computer(code.get_computer())
vasp_calc.set_queue_name(queue)
vasp_calc.set_resources({
'num_machines': 1,
'num_mpiprocs_per_machine': 20
})
vasp_calc.label = 'Test VASP run'
vasp_calc.store_all()
vasp_calc.submit()
def load_dbenv_if_not_loaded(**kwargs):
"""
load dbenv if necessary, run spinner meanwhile to show command hasn't crashed
"""
from aiida.backends.utils import load_dbenv, is_dbenv_loaded
if not is_dbenv_loaded():
with cli_spinner():
load_dbenv(**kwargs)
def createpredefined():
"""Create predefined basis families"""
basis_family_cls = get_data_class('crystal_dft.basis_family')
with cli_spinner():
created = basis_family_cls.create_predefined()
msg = 'Created {} predefined basis families'.format(len(created))
if created:
msg += ':\n{}'.format(', '.join(created))
click.echo(msg)
def uploadfamily(path, name, description, stop_if_existing, dry_run):
"""Upload a family of VASP potcar files."""
potcar_data_cls = get_data_class('vasp.potcar')
with cli_spinner():
num_found, num_added, num_uploaded = potcar_data_cls.upload_potcar_family(
path, name, description, stop_if_existing=stop_if_existing, dry_run=dry_run)
click.echo('POTCAR files found: {}. New files uploaded: {}, Added to Family: {}'.format(num_found, num_uploaded, num_added))
if dry_run:
click.echo('No files were uploaded due to --dry-run.')
def uploadfamily(path, ext, name, description):
"""Upload a family of CRYSTAL Basis Set files."""
basis_family_cls = get_data_class('crystal_dft.basis_family')
with cli_spinner():
nfiles, created, uploaded = basis_family_cls.upload(
name,
path,
extension=".{}".format(ext),
description=description
)
msg = 'Basis set files found: {}, out of them uploaded: {}'.format(nfiles, len(uploaded))
if uploaded:
msg += ' (for elements: {})'.format(', '.join(sorted(list(uploaded))))
msg += ' to {}basis family {}'.format('newly created ' if created else '', name)
click.echo(msg)
def noncol(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import CalculationFactory, Code
from aiida.work import submit
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
code = Code.get_from_string('{}@{}'.format(code, computer))
calc_cls = CalculationFactory('vasp.vasp')
if builder_interface(calc_cls):
proc, inputs = noncol_builder(pot_family, queue, code, calc_cls)
else:
proc, inputs = noncol_inputs_template(pot_family, queue, code, calc_cls)
submit(proc, **inputs)
def uploadfamily(path, ext, name, description, stop_if_existing, dry_run):
"""Upload a family of CRYSTAL Basis Set files."""
from aiida_crystal17.data.basis_set 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.")
def uploadfamily(path, ext, name, description, stop_if_existing, dry_run):
"""Upload a family of CRYSTAL Basis Set files."""
basis_data_cls = get_data_class('crystal17.basisset')
with cli_spinner():
nfiles, num_uploaded = basis_data_cls.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.')