aiida_crystal17.calculations package¶
Submodules¶
aiida_crystal17.calculations.cry_abstract module¶
Plugin for running CRYSTAL17 computations.
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class
aiida_crystal17.calculations.cry_abstract.
CryAbstractCalculation
(*args, **kwargs)[source]¶ Bases:
aiida.engine.processes.calcjobs.calcjob.CalcJob
Abstract AiiDA calculation plugin class, to run the crystal17 executable.
Subclasses must at least specify input nodes, and implement a prepare_for_submission method
Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
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_abc_impl
= <_abc_data object>¶
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create_calc_info
(tempfolder, local_copy_list=None, remote_copy_list=None, remote_symlink_list=None, retrieve_list=None, retrieve_temporary_list=None)[source]¶ Prepare CalcInfo object for aiida, to describe how the computation will be executed and recovered
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classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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link_output_results
= 'results'¶
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link_output_structure
= 'structure'¶
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link_output_symmetry
= 'symmetry'¶
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aiida_crystal17.calculations.cry_basic module¶
Plugin for running CRYSTAL17 computations.
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class
aiida_crystal17.calculations.cry_basic.
CryBasicCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation
AiiDA calculation plugin to run the crystal17 executable, by supplying a normal .d12 input file and (optional) .gui file
Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
.-
_abc_impl
= <_abc_data object>¶
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classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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aiida_crystal17.calculations.cry_main module¶
Plugin for running CRYSTAL17 computations.
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class
aiida_crystal17.calculations.cry_main.
CryMainCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation
AiiDA calculation plugin to run the crystal17 executable, by supplying aiida nodes, with data sufficient to create the .d12 input file and .gui file
Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
.-
_abc_impl
= <_abc_data object>¶
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static
_check_remote
(remote_folder, file_names)[source]¶ Test if files are present and note empty on a remote folder.
- Parameters
remote_folder (aiida.orm.nodes.data.remote.RemoteData) –
- Returns
result – {<file_name>: bool, …}
- Return type
- Raises
IOError – if the remote_folder’s path does not exist on the remote computer
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static
_modify_parameters
(parameters, restart_fnames)[source]¶ modify the parameters, according to what restart files are available
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classmethod
create_builder
(parameters, structure, bases, symmetry=None, kinds=None, code=None, metadata=None, unflatten=False)[source]¶ prepare and validate the inputs to the calculation, and return a builder pre-populated with the calculation inputs
- Parameters
parameters (dict or CryInputParamsData) – input parameters to create the input .d12 file
structure (aiida.StructureData) – the structure node
bases (str or dict) – string of the BasisSetFamily to use, or dict mapping {<symbol>: <BasisSetData>}
symmetry (SymmetryData or None) – giving symmetry operations, etc
metadata (dict) – the computation metadata, e.g. {“options”: {“resources”: {“num_machines”: 1, “num_mpiprocs_per_machine”: 1}}}
unflatten (bool) – whether to unflatten the input parameters dictionary
- Returns
- Return type
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classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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aiida_crystal17.calculations.prop_abstract module¶
Plugin for running CRYSTAL17 properties computations.
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class
aiida_crystal17.calculations.prop_abstract.
PropAbstractCalculation
(*args, **kwargs)[source]¶ Bases:
aiida.engine.processes.calcjobs.calcjob.CalcJob
Abstract AiiDA calculation plugin class, to run the properties17 executable.
Subclasses must at least override methods:
define
; specifying a parser and additional input/output nodes and exit codes.validate_parameters
create_input_content
get_retrieve_list
get_retrieve_temp_list
Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
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_abc_impl
= <_abc_data object>¶
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create_calc_info
(tempfolder, local_copy_list=None, remote_copy_list=None, remote_symlink_list=None, retrieve_list=None, retrieve_temporary_list=None)[source]¶ Prepare CalcInfo object for aiida, to describe how the computation will be executed and recovered
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classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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link_output_results
= 'results'¶
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prepare_for_submission
(tempfolder)[source]¶ This is the routine to be called when you want to create the input files and related stuff with a plugin.
- Parameters
tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.
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requires_newk
= True¶
aiida_crystal17.calculations.prop_doss module¶
Plugin for running CRYSTAL17 properties computations.
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class
aiida_crystal17.calculations.prop_doss.
CryDossCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation
AiiDA calculation plugin to run the
properties
executable, for DOSS calculations.Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
.-
_abc_impl
= <_abc_data object>¶
-
classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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aiida_crystal17.calculations.prop_ech3 module¶
Plugin for running CRYSTAL17 properties computations.
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class
aiida_crystal17.calculations.prop_ech3.
CryEch3Calculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation
AiiDA calculation plugin to run the
properties
executable, for 3D charge density (ECH3).Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
.-
_abc_impl
= <_abc_data object>¶
-
classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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requires_newk
= False¶
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aiida_crystal17.calculations.prop_newk module¶
Plugin for running CRYSTAL17 properties computations.
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class
aiida_crystal17.calculations.prop_newk.
CryNewkCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation
AiiDA calculation plugin to run the properties17 executable, for NEWK calculations (to return the fermi energy)
Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
.-
_abc_impl
= <_abc_data object>¶
-
classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
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aiida_crystal17.calculations.prop_ppan module¶
Plugin for running CRYSTAL17 properties computations.
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class
aiida_crystal17.calculations.prop_ppan.
CryPpanCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation
AiiDA calculation plugin to run the
properties
executable, for PPAN (Mulliken population analysis) calculations.Construct a CalcJob instance.
Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.
See documentation of
aiida.engine.Process
.-
_abc_impl
= <_abc_data object>¶
-
classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶ Define the process specification, including its inputs, outputs and known exit codes.
- Parameters
spec – the calculation job process spec to define.
-