aiida_crystal17.parsers package

Submodules

aiida_crystal17.parsers.cry_doss module

A parser to read output from a CRYSTAL17 DOSS run.

class aiida_crystal17.parsers.cry_doss.CryDossParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing outputs from CRYSTAL17 properties DOSS computation.

Construct the Parser instance.

Parameters

node – the CalcJobNode that contains the results of the executed CalcJob process.

_abc_impl = <_abc_data object>
merge_output_dicts(stdout_data, iso_data)[source]

Merge the data returned from the stdout file and iso_data file.

parse(**kwargs)[source]

Parse outputs, store results in database.

aiida_crystal17.parsers.cry_ech3 module

A parser to read output from a CRYSTAL17 DOSS run.

class aiida_crystal17.parsers.cry_ech3.CryEch3Parser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing outputs from CRYSTAL17 properties ECH3 computation.

Construct the Parser instance.

Parameters

node – the CalcJobNode that contains the results of the executed CalcJob process.

_abc_impl = <_abc_data object>
parse(**kwargs)[source]

Parse outputs, store results in database.

aiida_crystal17.parsers.cry_main module

A parser to read output from a standard CRYSTAL17 run

class aiida_crystal17.parsers.cry_main.CryMainParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing (stdout) output of a standard CRYSTAL17 run.

Construct the Parser instance.

Parameters

node – the CalcJobNode that contains the results of the executed CalcJob process.

_abc_impl = <_abc_data object>
parse(retrieved_temporary_folder=None, **kwargs)[source]

Parse outputs, store results in database.

Order of error importance:

  • No retrieved folder

  • Scheduler error (e.g. walltime reached)

  • Parsing of stdout file

  • Parsing of temporary folder (i.e. optimisation trajectories)

parse_stdout(file_name)[source]

Parse the main stdout file.

parse_temporary_folder(retrieved_temporary_folder)[source]

Parse the temporary folder.

aiida_crystal17.parsers.cry_newk module

A parser to read output from a CRYSTAL17 DOSS run.

class aiida_crystal17.parsers.cry_newk.CryNewkParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing outputs from CRYSTAL17 properties NEWK computation.

Construct the Parser instance.

Parameters

node – the CalcJobNode that contains the results of the executed CalcJob process.

_abc_impl = <_abc_data object>
parse(**kwargs)[source]

Parse outputs, store results in database.

aiida_crystal17.parsers.cry_ppan module

A parser to read output from a CRYSTAL17 properties PPAN run.

class aiida_crystal17.parsers.cry_ppan.CryPpanParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing outputs from CRYSTAL17 properties PPAN computation.

Construct the Parser instance.

Parameters

node – the CalcJobNode that contains the results of the executed CalcJob process.

_abc_impl = <_abc_data object>
merge_output_dicts(stdout_data, iso_data)[source]

Merge the data returned from the stdout file and iso_data file.

parse(**kwargs)[source]

Parse outputs, store results in database.

Module contents

parsers for CRYSTAL17