def test_constructor():
"""Test that the `SsspFamily` constructor validates the label."""
with pytest.raises(
ValueError,
match=r'the label `.*` is not a valid SSSP configuration label'):
SsspFamily()
with pytest.raises(
ValueError,
match=r'the label `.*` is not a valid SSSP configuration label'):
SsspFamily(label='SSSP_1.1_PBE_efficiency')
label = SsspFamily.format_configuration_label(
SsspFamily.default_configuration)
family = SsspFamily(label=label)
assert isinstance(family, SsspFamily)
def cmd_install_sssp(version, functional, protocol, traceback):
"""Install an SSSP configuration.
The SSSP configuration will be automatically downloaded from the Materials Cloud Archive entry to create a new
`SsspFamily`.
"""
# pylint: disable=too-many-locals
import requests
from aiida.common.files import md5_file
from aiida.orm import Group, QueryBuilder
from aiida_pseudo import __version__
from aiida_pseudo.groups.family import SsspConfiguration, SsspFamily
from .utils import attempt, create_family_from_archive
configuration = SsspConfiguration(version, functional, protocol)
label = SsspFamily.format_configuration_label(configuration)
description = f'SSSP v{version} {functional} {protocol} installed with aiida-pseudo v{__version__}'
if configuration not in SsspFamily.valid_configurations:
echo.echo_critical(
f'{version} {functional} {protocol} is not a valid SSSP configuration'
)
if QueryBuilder().append(SsspFamily, filters={'label': label}).first():
echo.echo_critical(
f'{SsspFamily.__name__}<{label}> is already installed')
with tempfile.TemporaryDirectory() as dirpath:
url_archive = f'{URL_SSSP_BASE}/SSSP_{version}_{functional}_{protocol}.tar.gz'
filepath_archive = os.path.join(dirpath, 'archive.tar.gz')
url_metadata = f'{URL_SSSP_BASE}/SSSP_{version}_{functional}_{protocol}.json'
filepath_metadata = os.path.join(dirpath, 'metadata.json')
with attempt('downloading selected pseudo potentials archive... ',
include_traceback=traceback):
response = requests.get(url_archive)
response.raise_for_status()
with open(filepath_archive, 'wb') as handle:
handle.write(response.content)
handle.flush()
description += f'\nArchive pseudos md5: {md5_file(filepath_archive)}'
with attempt('downloading selected pseudo potentials metadata... ',
include_traceback=traceback):
response = requests.get(url_metadata)
response.raise_for_status()
with open(filepath_metadata, 'a+b') as handle:
handle.write(response.content)
handle.flush()
handle.seek(0)
metadata = json.load(handle)
description += f'\nPseudo metadata md5: {md5_file(filepath_metadata)}'
with attempt('unpacking archive and parsing pseudos... ',
include_traceback=traceback):
family = create_family_from_archive(SsspFamily, label,
filepath_archive)
cutoffs = {}
for element, values in metadata.items():
if family.get_pseudo(element).md5 != values['md5']:
Group.objects.delete(family.pk)
msg = f"md5 of pseudo for element {element} does not match that of the metadata {values['md5']}"
echo.echo_critical(msg)
cutoffs[element] = {
'cutoff_wfc': values['cutoff_wfc'],
'cutoff_rho': values['cutoff_rho']
}
family.description = description
family.set_cutoffs(cutoffs)
echo.echo_success(
f'installed `{label}` containing {family.count()} pseudo potentials'
)
def test_format_configuration_label():
"""Test the `SsspFamily.format_configuration_label` class method."""
configuration = SsspConfiguration(1.1, 'PBE', 'efficiency')
assert SsspFamily.format_configuration_label(
configuration) == 'SSSP/1.1/PBE/efficiency'
def cmd_install_sssp(version, functional, protocol, download_only, traceback):
"""Install an SSSP configuration.
The SSSP configuration will be automatically downloaded from the Materials Cloud Archive entry to create a new
`SsspFamily`.
"""
# pylint: disable=too-many-locals
from aiida.common.files import md5_file
from aiida.orm import Group, QueryBuilder
from aiida_pseudo import __version__
from aiida_pseudo.groups.family import SsspFamily
from .utils import attempt, create_family_from_archive
configuration = SsspConfiguration(version, functional, protocol)
label = SsspFamily.format_configuration_label(configuration)
description = f'SSSP v{version} {functional} {protocol} installed with aiida-pseudo v{__version__}'
if configuration not in SsspFamily.valid_configurations:
echo.echo_critical(f'{version} {functional} {protocol} is not a valid SSSP configuration')
if not download_only and QueryBuilder().append(SsspFamily, filters={'label': label}).first():
echo.echo_critical(f'{SsspFamily.__name__}<{label}> is already installed')
with tempfile.TemporaryDirectory() as dirpath:
dirpath = pathlib.Path(dirpath)
filepath_archive = dirpath / 'archive.tar.gz'
filepath_metadata = dirpath / 'metadata.json'
download_sssp(configuration, filepath_archive, filepath_metadata, traceback)
description += f'\nArchive pseudos md5: {md5_file(filepath_archive)}'
description += f'\nPseudo metadata md5: {md5_file(filepath_metadata)}'
if download_only:
for filepath in [filepath_archive, filepath_metadata]:
filepath_target = pathlib.Path.cwd() / filepath.name
if filepath_target.exists():
echo.echo_warning(f'the file `{filepath_target}` already exists, skipping.')
else:
# Cannot use ``pathlib.Path.rename`` because this will fail if it moves across file systems.
shutil.move(filepath, filepath_target)
echo.echo_success(f'`{filepath_target.name}` written to the current directory.')
return
with open(filepath_metadata, 'rb') as handle:
handle.seek(0)
metadata = json.load(handle)
with attempt('unpacking archive and parsing pseudos... ', include_traceback=traceback):
family = create_family_from_archive(SsspFamily, label, filepath_archive)
cutoffs = {}
for element, values in metadata.items():
if family.get_pseudo(element).md5 != values['md5']:
Group.objects.delete(family.pk)
msg = f"md5 of pseudo for element {element} does not match that of the metadata {values['md5']}"
echo.echo_critical(msg)
cutoffs[element] = {'cutoff_wfc': values['cutoff_wfc'], 'cutoff_rho': values['cutoff_rho']}
family.description = description
family.set_cutoffs(cutoffs, 'normal', unit='Ry')
echo.echo_success(f'installed `{label}` containing {family.count()} pseudo potentials')