Plugin to create a Quantum Espresso cp.x file.
Module Contents
Classes
CpCalculation
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CalcJob implementation for the cp.x code of Quantum ESPRESSO. |
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class aiida_quantumespresso.calculations.cp.CpCalculation(*args, **kwargs)[source]
Bases: aiida_quantumespresso.calculations.BasePwCpInputGenerator
CalcJob implementation for the cp.x code of Quantum ESPRESSO.
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_CP_READ_UNIT_NUMBER = 50[source]
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_CP_WRITE_UNIT_NUMBER = 51[source]
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_FILE_XML_PRINT_COUNTER_BASENAME = 'print_counter.xml'[source]
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_FILE_PRINT_COUNTER_BASENAME = 'print_counter'[source]
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_FILE_XML_PRINT_COUNTER[source]
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_FILE_PRINT_COUNTER[source]
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_automatic_namelists[source]
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_blocked_keywords = [('CONTROL', 'pseudo_dir'), ('CONTROL', 'outdir'), ('CONTROL', 'prefix'), ('SYSTEM', 'celldm'),...[source]
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_use_kpoints = False[source]
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_default_verbosity = 'low'[source]
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_cp_ext_list = ['cel', 'con', 'eig', 'evp', 'for', 'nos', 'pol', 'pos', 'spr', 'str', 'the', 'vel', 'wfc'][source]
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_internal_retrieve_list[source]
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_restart_copy_from[source]
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_restart_copy_to[source]
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xml_filepaths()[source]
Return a list of relative filepaths of XML files.
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classmethod define(spec)[source]
Define the process specification.
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static _generate_PWCP_input_tail(*args, **kwargs)[source]
Parse CP specific input parameters.
