aiida_castep package#
Subpackages#
- aiida_castep.calculations package
- Subpackages
- Submodules
- aiida_castep.calculations.castep module
CastepCalculation
CastepCalculation._DEFAULTS
CastepCalculation.__abstractmethods__
CastepCalculation.__module__
CastepCalculation._abc_impl
CastepCalculation._acceptable_tasks
CastepCalculation._cell_links
CastepCalculation._copied_attributes
CastepCalculation._default_retrieve_list
CastepCalculation._extra_kpoints
CastepCalculation._generate_header_lines()
CastepCalculation._param_links
CastepCalculation._prepare_cell_file()
CastepCalculation._write_headers
CastepCalculation.check_restart()
CastepCalculation.define()
CastepCalculation.dryrun_test()
CastepCalculation.get_castep_input_summary()
CastepCalculation.prepare_for_submission()
CastepCalculation.retrieve_dict
CastepCalculation.submit_test()
CastepCalculation.update_paraemters()
CastepCalculation.use_pseudos_from_family()
submit_test()
- aiida_castep.calculations.datastructure module
- aiida_castep.calculations.inpgen module
CastepInputGenerator
CastepInputGenerator.__dict__
CastepInputGenerator.__init__()
CastepInputGenerator.__module__
CastepInputGenerator.__weakref__
CastepInputGenerator._include_extra_kpoints()
CastepInputGenerator._prepare_cell_file()
CastepInputGenerator._prepare_param_file()
CastepInputGenerator._prepare_pseudo_potentials()
CastepInputGenerator.prepare_inputs()
- aiida_castep.calculations.tools module
- aiida_castep.calculations.utils module
- Module contents
- aiida_castep.cmdline package
- aiida_castep.data package
- Submodules
- aiida_castep.data.otfg module
OTFGData
OTFGData.__abstractmethods__
OTFGData.__init__()
OTFGData.__module__
OTFGData.__parameters__
OTFGData._abc_impl
OTFGData._logger
OTFGData._plugin_type_string
OTFGData._query_type_string
OTFGData._validate()
OTFGData.element
OTFGData.entry
OTFGData.from_entry()
OTFGData.get_or_create()
OTFGData.get_otfg_group()
OTFGData.get_otfg_groups()
OTFGData.otfg_family_type_string
OTFGData.set_element()
OTFGData.set_string()
OTFGData.store()
OTFGData.string
OTFGGroup
migrate_otfg_family()
upload_otfg_family()
- aiida_castep.data.usp module
UspData
UspData.__abstractmethods__
UspData.__init__()
UspData.__module__
UspData.__parameters__
UspData._abc_impl
UspData._logger
UspData._plugin_type_string
UspData._query_type_string
UspData._validate()
UspData.element
UspData.from_md5()
UspData.get_or_create()
UspData.get_usp_group()
UspData.get_usp_groups()
UspData.md5sum
UspData.set_element()
UspData.set_file()
UspData.store()
UspData.string
UspData.uspfamily_type_string
upload_usp_family()
- aiida_castep.data.utils module
- Module contents
- aiida_castep.parsers package
- Submodules
- aiida_castep.parsers.castep module
- aiida_castep.parsers.castep_bin module
CastepbinFile
CastepbinFile.__dict__
CastepbinFile.__init__()
CastepbinFile.__module__
CastepbinFile.__weakref__
CastepbinFile._reindex2()
CastepbinFile._reindex3()
CastepbinFile.cell
CastepbinFile.eigenvalues
CastepbinFile.fermi_energy
CastepbinFile.forces
CastepbinFile.kpoint_weights
CastepbinFile.kpoints
CastepbinFile.kpoints_current_cell
CastepbinFile.kpoints_indices
CastepbinFile.occupancies
CastepbinFile.scaled_positions
CastepbinFile.total_energy
- aiida_castep.parsers.constants module
- aiida_castep.parsers.raw_parser module
- aiida_castep.parsers.test_marcher module
- aiida_castep.parsers.utils module
- Module contents
- aiida_castep.utils package
- Submodules
- aiida_castep.utils.dos module
- aiida_castep.utils.mock module
- aiida_castep.utils.mock_code module
MockCastep
MockRegistry
MockRegistry.__dict__
MockRegistry.__init__()
MockRegistry.__module__
MockRegistry.__weakref__
MockRegistry._register_folder()
MockRegistry._setup_logger()
MockRegistry.compute_hash()
MockRegistry.extract_calc_by_hash()
MockRegistry.extract_calc_by_path()
MockRegistry.get_path_by_hash()
MockRegistry.get_path_by_name()
MockRegistry.scan()
MockRegistry.upload_aiida_calc()
MockRegistry.upload_aiida_work()
MockRegistry.upload_calc()
copy_from_aiida()
get_hash()
- Module contents
ase_to_castep_index()
atoms_to_castep()
band_array_ensure_ndim()
castep_to_atoms()
compute_kpoints_spacing()
desort_atoms_castep()
export_calculation()
generate_ionic_fix_cons()
generate_rel_fix()
get_remote_folder_info()
get_remote_folder_size()
is_castep_sorted()
read_popn()
reuse_kpoints_grid()
sort_atoms_castep()
take_popn()
traj_to_atoms()
- aiida_castep.workflows package
- Submodules
- aiida_castep.workflows.bands module
CastepBandsWorkChain
CastepBandsWorkChain.__abstractmethods__
CastepBandsWorkChain.__module__
CastepBandsWorkChain._abc_impl
CastepBandsWorkChain._base_wk_string
CastepBandsWorkChain._relax_wk_string
CastepBandsWorkChain._task_name
CastepBandsWorkChain.define()
CastepBandsWorkChain.inspect_bands_dos()
CastepBandsWorkChain.on_terminated()
CastepBandsWorkChain.run_bands_dos()
CastepBandsWorkChain.run_relax()
CastepBandsWorkChain.run_scf()
CastepBandsWorkChain.run_seekpath()
CastepBandsWorkChain.setup()
CastepBandsWorkChain.setup_restart_folder()
CastepBandsWorkChain.should_do_relax()
CastepBandsWorkChain.should_run_scf()
CastepBandsWorkChain.should_run_seekpath()
CastepBandsWorkChain.verify_relax()
CastepBandsWorkChain.verify_scf()
compose_labelled_bands()
dos_from_bands()
ensure_checkpoint()
nested_update()
nested_update_dict_node()
seekpath_structure_analysis()
- aiida_castep.workflows.base module
CastepBaseWorkChain
CastepBaseWorkChain.__abstractmethods__
CastepBaseWorkChain.__init__()
CastepBaseWorkChain.__module__
CastepBaseWorkChain._abc_impl
CastepBaseWorkChain._calculation_class
CastepBaseWorkChain._context_pain_dicts
CastepBaseWorkChain._error_handlers
CastepBaseWorkChain._handle_calculation_failure()
CastepBaseWorkChain._handle_no_empty_bands()
CastepBaseWorkChain._handle_scf_failure()
CastepBaseWorkChain._handle_stop_by_request()
CastepBaseWorkChain._handle_unexpected_failure()
CastepBaseWorkChain._handle_walltime_limit()
CastepBaseWorkChain._prepare_process_inputs()
CastepBaseWorkChain._spec
CastepBaseWorkChain._verbose
CastepBaseWorkChain.define()
CastepBaseWorkChain.inspect_calculation()
CastepBaseWorkChain.inspect_dryrun()
CastepBaseWorkChain.on_terminated()
CastepBaseWorkChain.prepare_calculation()
CastepBaseWorkChain.results()
CastepBaseWorkChain.run_calculation()
CastepBaseWorkChain.run_dry_run()
CastepBaseWorkChain.setup()
CastepBaseWorkChain.should_dry_run()
CastepBaseWorkChain.should_run_calculation()
CastepBaseWorkChain.validate_dryrun_inputs()
CastepBaseWorkChain.validate_inputs()
_compute_castep_gam_offset()
_get_castep_output_file()
_handle_no_empty_bands()
_handle_scf_failure()
_handle_stop_by_request()
_handle_walltime_limit()
- aiida_castep.workflows.common module
ErrorHandler
ErrorHandler.__getnewargs__()
ErrorHandler.__module__
ErrorHandler.__new__()
ErrorHandler.__repr__()
ErrorHandler.__slots__
ErrorHandler._asdict()
ErrorHandler._field_defaults
ErrorHandler._fields
ErrorHandler._fields_defaults
ErrorHandler._make()
ErrorHandler._replace()
ErrorHandler.method
ErrorHandler.priority
ErrorHandlerReport
ErrorHandlerReport.__getnewargs__()
ErrorHandlerReport.__module__
ErrorHandlerReport.__new__()
ErrorHandlerReport.__repr__()
ErrorHandlerReport.__slots__
ErrorHandlerReport._asdict()
ErrorHandlerReport._field_defaults
ErrorHandlerReport._fields
ErrorHandlerReport._fields_defaults
ErrorHandlerReport._make()
ErrorHandlerReport._replace()
ErrorHandlerReport.do_break
ErrorHandlerReport.exit_code
ErrorHandlerReport.is_handled
UnexpectedCalculationFailure
register_error_handler()
- aiida_castep.workflows.relax module
CastepAlterRelaxWorkChain
CastepAlterRelaxWorkChain.__abstractmethods__
CastepAlterRelaxWorkChain.__module__
CastepAlterRelaxWorkChain._abc_impl
CastepAlterRelaxWorkChain._default_fix_cell_iter_max
CastepAlterRelaxWorkChain._default_var_cell_iter_max
CastepAlterRelaxWorkChain._max_meta_iterations
CastepAlterRelaxWorkChain.define()
CastepAlterRelaxWorkChain.inspect_relax()
CastepAlterRelaxWorkChain.set_cons_and_imax()
CastepAlterRelaxWorkChain.setup()
CastepRelaxWorkChain
CastepRelaxWorkChain.__abstractmethods__
CastepRelaxWorkChain.__module__
CastepRelaxWorkChain._abc_impl
CastepRelaxWorkChain._max_meta_iterations
CastepRelaxWorkChain._push_parameters()
CastepRelaxWorkChain._spec
CastepRelaxWorkChain.define()
CastepRelaxWorkChain.finalize()
CastepRelaxWorkChain.inspect_relax()
CastepRelaxWorkChain.result()
CastepRelaxWorkChain.run_relax()
CastepRelaxWorkChain.setup()
CastepRelaxWorkChain.should_run_relax()
- Module contents
Submodules#
aiida_castep._version module#
This module stores a single version for calculation-parser.
A single version number is used here so whenever any change to parser or calculation modules, the version number should be increased.This avoids falsely matching nodes via hashes.
CHANGELOG
0.2.3 FIX a typo
psedu_pots
, should bepseudo_pots
0.2.4 Sort the bands and parsed kpoints from .bands file using the index given
1.0.0 initial version for plugin version 1.0. Changed the warning messages to
EXIT_CODE
style1.0.1 Revision to include error messages. Added parsing of the .err file and put the content in the field ‘error_messages’ of the returned Dict. The order of error is also adjusted. Fixed a bug where if the .err files are present the returned code would be same as when end of the calculation is not found. This fix allows the internal crash of CASTEP (usually with the .err files) to be differentiated with the calculation being killed (by scheduler).
1.0.2 Fix a bug of parsing cons’d forces
1.0.3 Fix a bug where the forces are not reorderred as for the case of StructureData
1.1.0 Enabled parsing of castep_bin files and return error codes when there is no empty band in at least one kpoint.
1.1.1 Fixed a bug where the kpoints fro castep_bin can be incompatible with the band structure calculation
aiida_castep.common module#
Store common stuff
Module contents#
Top level module