aiida_quantumespresso.calculations.pw
#
CalcJob implementation for the pw.x code of Quantum ESPRESSO.
Module Contents#
Classes#
CalcJob implementation for the pw.x code of Quantum ESPRESSO. |
- class aiida_quantumespresso.calculations.pw.PwCalculation(*args, **kwargs)[source]#
Bases:
aiida_quantumespresso.calculations.BasePwCpInputGenerator
CalcJob implementation for the pw.x code of Quantum ESPRESSO.
- _blocked_keywords = [('CONTROL', 'pseudo_dir'), ('CONTROL', 'outdir'), ('CONTROL', 'prefix'), ('SYSTEM', 'celldm'),...[source]#
- xml_filepaths()[source]#
Return a list of XML output filepaths relative to the remote working directory that should be retrieved.
- classmethod validate_inputs(value, port_namespace)[source]#
Validate the top level namespace.
Check that the restart input parameters are set correctly. In case of ‘nscf’ and ‘bands’ calculations, this means
parent_folder
is provided. For other calculations, if theparent_folder
is provided, the restart settings must be set to use some of the outputs.Note that the validator will only check the logic in case the
parent_folder
is a port in theport_namespace
. This is because thePwCalculation
can be wrapped inside a work chain that only provides theparent_folder
input at a later step in the outline. To avoid raising any warnings, such a work chain must exclude theparent_folder
port when exposing the inputs of thePwCalculation
.
- filename_input_hubbard_parameters()[source]#
Return the relative file name of the file containing the Hubbard parameters.
Note
This only applies if they should be read from file instead of specified in the input file cards.
Warning
Requires the aiida-quantumespresso-hp plugin to be installed
- classmethod input_helper(*args, **kwargs)[source]#
Validate the provided keywords and prepare the inputs dictionary in a ‘standardized’ form.
The standardization converts ints to floats when required, or if the flag flat_mode is specified, puts the keywords in the right namelists.
This function calls
aiida_quantumespresso.calculations.helpers.pw_input_helper()
, see its docstring for further information.