aiida_spirit package
Subpackages
- aiida_spirit.data package
- aiida_spirit.tools package
- Submodules
- aiida_spirit.tools._vfr module
- aiida_spirit.tools.get_from_remote module
- aiida_spirit.tools.helpers module
- aiida_spirit.tools.plotting module
- aiida_spirit.tools.spirit_script_builder module
PythonScriptBuilder
PythonScriptBuilder.__dict__
PythonScriptBuilder.__enter__()
PythonScriptBuilder.__exit__()
PythonScriptBuilder.__iadd__()
PythonScriptBuilder.__init__()
PythonScriptBuilder.__module__
PythonScriptBuilder.__str__()
PythonScriptBuilder.__weakref__
PythonScriptBuilder.block()
PythonScriptBuilder.empty_line()
PythonScriptBuilder.indentation
PythonScriptBuilder.indentation_increment
PythonScriptBuilder.write()
SpiritScriptBuilder
SpiritScriptBuilder.__module__
SpiritScriptBuilder._dict_to_arg_string()
SpiritScriptBuilder._method_dict
SpiritScriptBuilder._module_dict
SpiritScriptBuilder._solver_dict
SpiritScriptBuilder._spirit_call()
SpiritScriptBuilder.configuration()
SpiritScriptBuilder.import_modules()
SpiritScriptBuilder.list_to_arg_string()
SpiritScriptBuilder.method()
SpiritScriptBuilder.module()
SpiritScriptBuilder.solver()
SpiritScriptBuilder.start_simulation()
SpiritScriptBuilder.state_block()
- Module contents
Submodules
aiida_spirit.calculations module
Calculations provided by aiida_spirit.
Register calculations via the “aiida.calculations” entry point in setup.json.
- class aiida_spirit.calculations.SpiritCalculation(*args: Any, **kwargs: Any)[source]
Bases:
CalcJob
Run Spirit calculation from user defined inputs.
- _DEFAULT_INPUT_FILE = 'input_created.cfg'
- _DEFAULT_OUTPUT_FILE = 'spirit.stdout'
- __abstractmethods__ = frozenset({})
- __module__ = 'aiida_spirit.calculations'
- _abc_impl = <_abc_data object>
- prepare_for_submission(folder)[source]
Create input files.
- Parameters:
folder – an aiida.common.folders.Folder where the plugin should temporarily place all files needed by the calculation.
- Returns:
aiida.common.datastructures.CalcInfo instance
- write_defects_file(folder)[source]
Create the defects.txt file from the defects input array
- We write the defects.txt in this format:
### Atom types: type index 0..n or or vacancy (type < 0) ### Specify the number of defects and then the defects in terms of translations and type ### i da db dc itype n_defects 3 # this is skipped and all defects that are found in the file are used 0 0 0 0 -1 0 1 0 0 -1 0 0 1 0 -1
- write_initial_configuration(folder)[source]
Write the ‘initial_state.txt’ file that contains the direction for each spin
- aiida_spirit.calculations._get_geometry(structure)[source]
Get the geometry string from the structure
aiida_spirit.cli module
Command line interface (cli) for aiida_spirit.
Register new commands either via the “console_scripts” entry point or plug them directly into the ‘verdi’ command by using AiiDA-specific entry points like “aiida.cmdline.data” (both in the setup.json file).
aiida_spirit.parsers module
Parsers provided by aiida_spirit.
Register parsers via the “aiida.parsers” entry point in setup.json.
- class aiida_spirit.parsers.SpiritParser(node)[source]
Bases:
Parser
Parser class for parsing output of calculation.
- __abstractmethods__ = frozenset({})
- __init__(node)[source]
Initialize Parser instance
Checks that the ProcessNode being passed was produced by a SpiritCalculation.
- Parameters:
node (type) – ProcessNode of calculation
node –
aiida.orm.ProcessNode
- __module__ = 'aiida_spirit.parsers'
- _abc_impl = <_abc_data object>
- _parse_if_found(filename, *args, folder=None, **kwargs)[source]
Parses a file and loads it with np.loadtxt. The *args and **kwargs are passed to np.loadtxt. If the file is not found it returns None.
Module contents
aiida_spirit
AiiDA plugin for the spirit code