def main():
"""
Main function.
"""
m_description = "Welcome to the Chemical Environment Package."
parser = ArgumentParser(description=m_description)
setup_help = "Used to setup the configuration of the package "
setup_help += "(MaterialsProject access, ICSD database access, package options, ...)"
parser.add_argument("-s", "--setup", help=setup_help, action="store_true")
parser.add_argument(
"-m",
"--message-level",
help="Message level (DEBUG, INFO, WARNING, ERROR or CRITICAL - " "default : WARNING)",
default="WARNING",
)
args = parser.parse_args()
if args.setup:
chemenv_config = ChemEnvConfig.auto_load()
chemenv_config.setup()
print("\n Setup completed")
else:
chemenv_config = ChemEnvConfig.auto_load()
welcome(chemenv_config)
logging.basicConfig(
format="%(levelname)s:%(module)s:%(funcName)s:%(message)s",
level=args.message_level,
)
compute_environments(chemenv_config)
thankyou()
def main():
m_description = 'Welcome to the Chemical Environment Package.'
parser = ArgumentParser(description=m_description)
setup_help = 'Used to setup the configuration of the package '
setup_help += '(MaterialsProject access, ICSD database access, package options, ...)'
parser.add_argument('-s', '--setup', help=setup_help, action='store_true')
parser.add_argument(
'-m',
'--message-level',
help='Message level (DEBUG, INFO, WARNING, ERROR or CRITICAL - '
'default : WARNING)',
default='WARNING')
args = parser.parse_args()
if args.setup:
chemenv_config = ChemEnvConfig.auto_load()
chemenv_config.setup()
print('\n Setup completed')
else:
chemenv_config = ChemEnvConfig.auto_load()
welcome(chemenv_config)
logging.basicConfig(
format='%(levelname)s:%(module)s:%(funcName)s:%(message)s',
level=args.message_level)
compute_environments(chemenv_config)
thankyou()
def test_chemenv_config(self):
config = ChemEnvConfig()
self.assertFalse(config.has_materials_project_access)
package_options = ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS
package_options['default_max_distance_factor'] = 1.8
config = ChemEnvConfig(package_options=package_options)
print(repr(config.package_options_description()))
self.assertEqual(
config.package_options_description(), 'Package options :\n'
' - Maximum distance factor : 1.8000\n'
' - Default strategy is "SimplestChemenvStrategy" :\n'
' Simplest ChemenvStrategy using fixed angle and distance parameters \n'
' for the definition of neighbors in the Voronoi approach. \n'
' The coordination environment is then given as the one with the \n'
' lowest continuous symmetry measure.\n'
' with options :\n'
' - distance_cutoff : 1.4\n'
' - angle_cutoff : 0.3\n'
' - additional_condition : 1\n'
' - continuous_symmetry_measure_cutoff : 10.0\n')
config.save(root_dir='tmp_dir')
config = config.auto_load(root_dir='tmp_dir')
self.assertEqual(config.package_options, package_options)
def test_chemenv_config(self):
with ScratchDir("."):
config = ChemEnvConfig()
if SETTINGS.get("PMG_MAPI_KEY", "") != "":
self.assertTrue(config.has_materials_project_access)
else:
self.assertFalse(config.has_materials_project_access)
package_options = ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS
package_options["default_max_distance_factor"] = 1.8
config = ChemEnvConfig(package_options=package_options)
self.assertEqual(
config.package_options_description(),
"Package options :\n"
" - Maximum distance factor : 1.8000\n"
' - Default strategy is "SimplestChemenvStrategy" :\n'
" Simplest ChemenvStrategy using fixed angle and distance parameters \n"
" for the definition of neighbors in the Voronoi approach. \n"
" The coordination environment is then given as the one with the \n"
" lowest continuous symmetry measure.\n"
" with options :\n"
" - distance_cutoff : 1.4\n"
" - angle_cutoff : 0.3\n"
" - additional_condition : 1\n"
" - continuous_symmetry_measure_cutoff : 10.0\n",
)
config.save(root_dir="tmp_dir")
config = config.auto_load(root_dir="tmp_dir")
self.assertEqual(config.package_options, package_options)
def test_chemenv_config(self):
config = ChemEnvConfig()
self.assertFalse(config.has_materials_project_access)
package_options = ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS
package_options['default_max_distance_factor'] = 1.8
config = ChemEnvConfig(package_options=package_options)
print(repr(config.package_options_description()))
self.assertEqual(config.package_options_description(),
'Package options :\n'
' - Maximum distance factor : 1.8000\n'
' - Default strategy is "SimplestChemenvStrategy" :\n'
' Simplest ChemenvStrategy using fixed angle and distance parameters \n'
' for the definition of neighbors in the Voronoi approach. \n'
' The coordination environment is then given as the one with the \n'
' lowest continuous symmetry measure.\n'
' with options :\n'
' - distance_cutoff : 1.4\n'
' - angle_cutoff : 0.3\n'
' - additional_condition : 1\n'
' - continuous_symmetry_measure_cutoff : 10.0\n')
config.save(root_dir='tmp_dir')
config = config.auto_load(root_dir='tmp_dir')
self.assertEqual(config.package_options, package_options)
def run_script():
m_description = 'Welcome to the Chemical Environment Package.'
parser = ArgumentParser(description=m_description)
setup_help = 'Used to setup the configuration of the package '
setup_help += '(MaterialsProject access, ICSD database access, package options, ...)'
parser.add_argument('-s', '--setup', help=setup_help, action='store_true')
parser.add_argument('-m', '--message-level', help='Message level (DEBUG, INFO, WARNING, ERROR or CRITICAL)',
default='WARNING')
args = parser.parse_args()
if args.setup:
chemenv_config = ChemEnvConfig.auto_load()
chemenv_config.setup()
print('\n Setup completed')
else:
chemenv_config = ChemEnvConfig.auto_load()
welcome(chemenv_config)
logging.basicConfig(format='%(levelname)s:%(module)s:%(funcName)s:%(message)s', level=args.message_level)
compute_environments(chemenv_config)
thankyou()