aiida_gulp.parsers package

Submodules

aiida_gulp.parsers.parse_fitting module

A parser to read output from a standard CRYSTAL17 run

class aiida_gulp.parsers.parse_fitting.GulpFittingParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of a GULP potential fitting calculation

Construct the Parser instance.

Parameters

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

extract_from_dump(output_folder)[source]

extract a potential from a dump file:

we need to invoke the read_existing method from the corresponding gulp.potentials entry point class

parse(**kwargs)[source]

Parse outputs, store results in database.

aiida_gulp.parsers.parse_opt module

A parser to read output from a standard CRYSTAL17 run

class aiida_gulp.parsers.parse_opt.GulpOptParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of a GULP single point energy calculation

Construct the Parser instance.

Parameters

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

create_structure(results_dict, output_folder)[source]

create the output structure

parse(**kwargs)[source]

Parse outputs, store results in database.

aiida_gulp.parsers.parse_single module

A parser to read output from a standard CRYSTAL17 run

class aiida_gulp.parsers.parse_single.GulpSingleParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of a GULP single point energy calculation

Construct the Parser instance.

Parameters

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

parse(**kwargs)[source]

Parse outputs, store results in database.

Module contents