aiida_ase.calculations.ase
¶
CalcJob implementation that can be used to wrap around the ASE calculators.
Module Contents¶
Classes¶
CalcJob implementation that can be used to wrap around the ASE calculators. |
Functions¶
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Returns the import string for the calculator |
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Returns the import string for the optimizer |
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A function used to prepare the arguments of calculator and atoms getter methods |
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Function used to convert the arguments of methods |
Attributes¶
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aiida_ase.calculations.ase.
Dict
¶
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aiida_ase.calculations.ase.
StructureData
¶
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aiida_ase.calculations.ase.
KpointsData
¶
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class
aiida_ase.calculations.ase.
AseCalculation
(*args, **kwargs)¶ Bases:
aiida.engine.CalcJob
CalcJob implementation that can be used to wrap around the ASE calculators.
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_default_parser
= ase.ase¶
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_INPUT_FILE_NAME
= aiida_script.py¶
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_OUTPUT_FILE_NAME
= results.json¶
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_TXT_OUTPUT_FILE_NAME
= aiida.out¶
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_input_aseatoms
= aiida_atoms.json¶
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_output_aseatoms
= aiida_out_atoms.json¶
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_OPTIMIZER_FILE_NAME
= aiida_optimizer.log¶
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classmethod
define
(cls, spec)¶ Define the process specification, including its inputs, outputs and known exit codes.
Ports are added to the metadata input namespace (inherited from the base Process), and a code input Port, a remote_folder output Port and retrieved folder output Port are added.
- Parameters
spec – the calculation job process spec to define.
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prepare_for_submission
(self, folder)¶ This method is called prior to job submission with a set of calculation input nodes.
The inputs will be validated and sanitized, after which the necessary input files will be written to disk in a temporary folder. A CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.
- Parameters
folder – an aiida.common.folders.Folder to temporarily write files on disk
- Returns
CalcInfo instance
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aiida_ase.calculations.ase.
get_calculator_impstr
(calculator_name)¶ Returns the import string for the calculator
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aiida_ase.calculations.ase.
get_optimizer_impstr
(optimizer_name)¶ Returns the import string for the optimizer
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aiida_ase.calculations.ase.
convert_the_getters
(getters)¶ A function used to prepare the arguments of calculator and atoms getter methods
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aiida_ase.calculations.ase.
convert_the_args
(raw_args)¶ Function used to convert the arguments of methods