def update_config():
"""Add AiiDA profile from environment variables, if specified"""
from aiida.manage.configuration import load_config
from aiida.manage.configuration.profile import Profile
profile_name = os.getenv("AIIDA_PROFILE")
config = load_config(create=True)
if profile_name and profile_name not in config.profile_names:
profile = Profile(
profile_name, {
"database_hostname":
os.getenv("AIIDADB_HOST"),
"database_port":
os.getenv("AIIDADB_PORT"),
"database_engine":
os.getenv("AIIDADB_ENGINE"),
"database_name":
os.getenv("AIIDADB_NAME"),
"database_username":
os.getenv("AIIDADB_USER"),
"database_password":
os.getenv("AIIDADB_PASS"),
"database_backend":
os.getenv("AIIDADB_BACKEND"),
"default_user":
os.getenv("default_user_email"),
"repository_uri":
"file://{}/.aiida/repository/{}".format(
os.getenv("AIIDA_PATH"), profile_name),
})
config.add_profile(profile)
config.set_default_profile(profile_name)
config.store()
return config
def update_config():
"""Add AiiDA profile from environment variables, if specified"""
from aiida.manage.configuration import load_config
from aiida.manage.configuration.profile import Profile
profile_name = os.getenv('AIIDA_PROFILE')
config = load_config(create=True)
if profile_name and profile_name not in config.profile_names:
profile = Profile(
profile_name, {
'database_hostname':
os.getenv('AIIDADB_HOST'),
'database_port':
os.getenv('AIIDADB_PORT'),
'database_engine':
os.getenv('AIIDADB_ENGINE'),
'database_name':
os.getenv('AIIDADB_NAME'),
'database_username':
os.getenv('AIIDADB_USER'),
'database_password':
os.getenv('AIIDADB_PASS'),
'database_backend':
os.getenv('AIIDADB_BACKEND'),
'default_user':
os.getenv('default_user_email'),
'repository_uri':
'file://{}/.aiida/repository/{}'.format(
os.getenv('AIIDA_PATH'), profile_name),
})
config.add_profile(profile)
config.set_default_profile(profile_name)
config.store()
return config
def test_merge_deprecated_yaml(tmp_path):
"""Test that an existing 'cache_config.yml' is correctly merged into the main config.
An AiidaDeprecationWarning should also be raised.
"""
from aiida.common.warnings import AiidaDeprecationWarning
from aiida.manage import configuration
from aiida.manage.configuration import settings, load_profile, reset_profile, get_config_option
# Store the current configuration instance and config directory path
current_config = configuration.CONFIG
current_config_path = current_config.dirpath
current_profile_name = configuration.PROFILE.name
try:
reset_profile()
configuration.CONFIG = None
# Create a temporary folder, set it as the current config directory path
settings.AIIDA_CONFIG_FOLDER = str(tmp_path)
config_dictionary = json.loads(
Path(__file__).parent.joinpath(
'configuration/migrations/test_samples/reference/5.json').
read_text())
config_dictionary['profiles']['default'][
'AIIDADB_REPOSITORY_URI'] = f"file:///{tmp_path/'repo'}"
cache_dictionary = {
'default': {
'default': True,
'enabled': ['aiida.calculations:quantumespresso.pw'],
'disabled': ['aiida.calculations:templatereplacer']
}
}
tmp_path.joinpath('config.json').write_text(
json.dumps(config_dictionary))
tmp_path.joinpath('cache_config.yml').write_text(
yaml.dump(cache_dictionary))
with pytest.warns(AiidaDeprecationWarning, match='cache_config.yml'):
configuration.CONFIG = configuration.load_config()
load_profile('default')
assert get_config_option('caching.default_enabled') is True
assert get_config_option('caching.enabled_for') == [
'aiida.calculations:quantumespresso.pw'
]
assert get_config_option('caching.disabled_for') == [
'aiida.calculations:templatereplacer'
]
# should have now been moved to cache_config.yml.<DATETIME>
assert not tmp_path.joinpath('cache_config.yml').exists()
finally:
# Reset the config folder path and the config instance. Note this will always be executed after the yield no
# matter what happened in the test that used this fixture.
reset_profile()
settings.AIIDA_CONFIG_FOLDER = current_config_path
configuration.CONFIG = current_config
load_profile(current_profile_name)
def temporary_config_instance():
"""Create a temporary AiiDA instance."""
current_config = None
current_config_path = None
current_profile_name = None
temporary_config_directory = None
from aiida.common.utils import Capturing
from aiida.manage import configuration
from aiida.manage.configuration import settings, load_profile, reset_profile
try:
from aiida.manage.configuration.settings import create_instance_directories
# Store the current configuration instance and config directory path
current_config = configuration.CONFIG
current_config_path = current_config.dirpath
current_profile_name = configuration.PROFILE.name
reset_profile()
configuration.CONFIG = None
# Create a temporary folder, set it as the current config directory path and reset the loaded configuration
profile_name = 'test_profile_1234'
temporary_config_directory = tempfile.mkdtemp()
settings.AIIDA_CONFIG_FOLDER = temporary_config_directory
# Create the instance base directory structure, the config file and a dummy profile
create_instance_directories()
# The constructor of `Config` called by `load_config` will print warning messages about migrating it
with Capturing():
configuration.CONFIG = configuration.load_config(create=True)
profile = create_mock_profile(
name=profile_name, repository_dirpath=temporary_config_directory)
# Add the created profile and set it as the default
configuration.CONFIG.add_profile(profile)
configuration.CONFIG.set_default_profile(profile_name, overwrite=True)
configuration.CONFIG.store()
load_profile()
yield configuration.CONFIG
finally:
# Reset the config folder path and the config instance
reset_profile()
settings.AIIDA_CONFIG_FOLDER = current_config_path
configuration.CONFIG = current_config
load_profile(current_profile_name)
# Destroy the temporary instance directory
if temporary_config_directory and os.path.isdir(
temporary_config_directory):
shutil.rmtree(temporary_config_directory)
def empty_config(tmp_path) -> Config:
"""Create a temporary configuration instance.
This creates a temporary directory with a clean `.aiida` folder and basic configuration file. The currently loaded
configuration and profile are stored in memory and are automatically restored at the end of this context manager.
:return: a new empty config instance.
"""
from aiida.common.utils import Capturing
from aiida.manage import configuration
from aiida.manage.configuration import settings, reset_profile
# Store the current configuration instance and config directory path
current_config = configuration.CONFIG
current_config_path = current_config.dirpath
current_profile_name = configuration.PROFILE.name
reset_profile()
configuration.CONFIG = None
# Create a temporary folder, set it as the current config directory path and reset the loaded configuration
settings.AIIDA_CONFIG_FOLDER = str(tmp_path)
# Create the instance base directory structure, the config file and a dummy profile
settings.create_instance_directories()
# The constructor of `Config` called by `load_config` will print warning messages about migrating it
with Capturing():
configuration.CONFIG = configuration.load_config(create=True)
yield get_config()
# Reset the config folder path and the config instance. Note this will always be executed after the yield no
# matter what happened in the test that used this fixture.
reset_profile()
settings.AIIDA_CONFIG_FOLDER = current_config_path
configuration.CONFIG = current_config
load_profile(current_profile_name)
import panel as pn
from plots_host_system.host_crystal_structure import create_structure_plot, prepare_plotting_structure
from plots_host_system.bandstructure import plot_bandstruc, add_ef_lines_bandstruc
from plots_host_system.host_dos import plot_dos
from plots_host_system import host_system_header, legend
from about import judit_footer, judit_header
from aiida.manage.configuration import load_config, load_profile
from aiida.manage.configuration.profile import Profile
import os
config = load_config(create=True)
profile_name = os.getenv("AIIDA_PROFILE")
profile = Profile(
profile_name, {
"database_hostname":
os.getenv("AIIDADB_HOST"),
"database_port":
os.getenv("AIIDADB_PORT"),
"database_engine":
os.getenv("AIIDADB_ENGINE"),
"database_name":
os.getenv("AIIDADB_NAME"),
"database_username":
os.getenv("AIIDADB_USER"),
"database_password":
os.getenv("AIIDADB_PASS"),
"database_backend":
os.getenv("AIIDADB_BACKEND"),