aiida_cusp.utils.defaults module

class aiida_cusp.utils.defaults.CustodianDefaults

Bases: object

Collection of default values for the custodian calculator comprising default job options, handlers and corresponding handler options.

CUSTODIAN_SETTINGS = {'checkpoint': False, 'gzipped_output': False, 'max_errors': 10, 'max_errors_per_job': None, 'monitor_freq': 30, 'polling_time_step': 10, 'scratch_dir': None, 'skip_over_errors': False, 'terminate_func': None, 'terminate_on_nonzero_returncode': False}

ERROR_HANDLER_SETTINGS = {'AliasingErrorHandler': {'output_filename': 'aiida.out'}, 'DriftErrorHandler': {'enaug_multiply': 2, 'max_drift': None, 'to_average': 3}, 'FrozenJobErrorHandler': {'output_filename': 'aiida.out', 'timeout': 21600}, 'LrfCommutatorHandler': {'output_filename': 'aiida.err'}, 'MeshSymmetryErrorHandler': {'output_filename': 'aiida.out', 'output_vasprun': 'vasprun.xml'}, 'NonConvergingErrorHandler': {'nionic_steps': 10, 'output_filename': 'OSZICAR'}, 'PositiveEnergyErrorHandler': {'output_filename': 'OSZICAR'}, 'PotimErrorHandler': {'dE_threshold': 1.0, 'input_filename': 'POSCAR', 'output_filename': 'OSZICAR'}, 'StdErrHandler': {'output_filename': 'aiida.err'}, 'UnconvergedErrorHandler': {'output_filename': 'vasprun.xml'}, 'VaspErrorHandler': {'errors_subset_to_catch': None, 'natoms_large_cell': 100, 'output_filename': 'aiida.out'}, 'WalltimeHandler': {'buffer_time': 300, 'electronic_step_stop': False, 'wall_time': None}}

HANDLER_IMPORT_PATH = 'custodian.vasp.handlers'

MODIFIABLE_SETTINGS = ['max_errors', 'polling_time_step', 'monitor_freq', 'skip_over_errors']

RUN_LOG_FNAME = 'run.log'

VASP_JOB_IMPORT_PATH = 'custodian.vasp.jobs.VaspJob'

VASP_JOB_SETTINGS = {'auto_continue': False, 'auto_gamma': False, 'auto_npar': False, 'backup': True, 'copy_magmom': False, 'final': True, 'gamma_vasp_cmd': None, 'output_file': 'aiida.out', 'settings_override': None, 'stderr_file': 'aiida.err', 'suffix': '', 'vasp_cmd': None}

VASP_NEB_JOB_IMPORT_PATH = 'custodian.vasp.jobs.VaspNEBJob'

VASP_NEB_JOB_SETTINGS = {'auto_continue': False, 'auto_gamma': False, 'auto_npar': False, 'backup': True, 'final': True, 'gamma_vasp_cmd': None, 'half_kpts': False, 'output_file': 'aiida.out', 'settings_override': None, 'stderr_file': 'aiida.err', 'suffix': '', 'vasp_cmd': None}

class aiida_cusp.utils.defaults.PluginDefaults

Bases: object

CSTDN_SPEC_FNAME = 'cstdn_spec.yaml'

NEB_NODE_PREFIX = 'node_'

NEB_NODE_REGEX = re.compile('^node_[0-9]{2}$')

PARSER_OUTPUT_NAMESPACE = 'parsed_results'

STDERR_FNAME = 'aiida.err'

STDOUT_FNAME = 'aiida.out'

class aiida_cusp.utils.defaults.VaspDefaults

Bases: object

Collection of default values for VASP

FNAMES = {'bsefatband': 'BSEFATBAND', 'chg': 'CHG', 'chgcar': 'CHGCAR', 'contcar': 'CONTCAR', 'doscar': 'DOSCAR', 'eigenval': 'EIGENVAL', 'elfcar': 'ELFCAR', 'ibzkpt': 'IBZKPT', 'incar': 'INCAR', 'kpoints': 'KPOINTS', 'locpot': 'LOCPOT', 'oszicar': 'OSZICAR', 'outcar': 'OUTCAR', 'parchg': 'PARCHG', 'pcdat': 'PCDAT', 'poscar': 'POSCAR', 'potcar': 'POTCAR', 'procar': 'PROCAR', 'proout': 'PROOUT', 'report': 'REPORT', 'tmpcar': 'TMPCAR', 'vasprun': 'vasprun.xml', 'wavecar': 'WAVECAR', 'waveder': 'WAVEDER', 'xdatcar': 'XDATCAR'}

FUNCTIONAL_MAP = {'potpaw_gga': 'pw91', 'potpaw_lda': 'lda', 'potpaw_lda.52': 'lda_52', 'potpaw_lda.54': 'lda_54', 'potpaw_pbe': 'pbe', 'potpaw_pbe.52': 'pbe_52', 'potpaw_pbe.54': 'pbe_54', 'potuspp_gga': 'pw91_us', 'potuspp_lda': 'lda_us'}

class aiida_cusp.utils.defaults.VasprunParsingDefaults

Bases: object

Default settings used to parse vasprun.xml files

PARSER_ARGS = {'exception_on_bad_xml': False, 'ionic_step_offset': 0, 'ionic_step_skip': None, 'occu_tol': 1e-08, 'parse_dos': False, 'parse_eigen': False, 'parse_projected_eigen': False}