parse

class isicle.parse.ImpactParser[source]

Extract text from an Impact mobility calculation output file.

_abc_impl = <_abc._abc_data object>

load(path: str)[source]: Load in the data file

parse()[source]: Extract relevant information from data

class isicle.parse.MobcalParser(data=None)[source]

Extract text from a MOBCAL mobility calculation output file.

_abc_impl = <_abc._abc_data object>

load(path)[source]: Load in the data file

parse()[source]: Extract relevant information from data

class isicle.parse.NWChemParser(data=None)[source]

Extract information from NWChem simulation output files.

_abc_impl = <_abc._abc_data object>

_parse_charge()[source]: Add docstring

_parse_connectivity()[source]: Add docstring

_parse_energy()[source]: Add docstring

_parse_frequency()[source]: Add docstring

_parse_geometry()[source]: Add docstring

_parse_molden()[source]: Add docstring

_parse_protocol()[source]: Parse out dft protocol

_parse_shielding()[source]: Add docstring

_parse_spin()[source]: Add docstring

_parse_timing()[source]: Add docstring

load(path)[source]: Load in the data file

parse()[source]: Extract relevant information from data

class isicle.parse.ORCAParser(data=None)[source]

Extract information from an ORCA simulation output files.

_abc_impl = <_abc._abc_data object>

_find_output_by_header(header)[source]

_parse_charge()[source]

_parse_connectivity()[source]

_parse_energy()[source]

_parse_frequency()[source]

_parse_geometry()[source]

_parse_molden()[source]

_parse_orbital_energies()[source]

_parse_protocol()[source]

_parse_shielding()[source]

_parse_shielding_summary()[source]

_parse_spin()[source]

_parse_thermo()[source]

_parse_timing()[source]

load(path)[source]: Load in the data file

parse()[source]: Extract relevant information from data

class isicle.parse.XTBParser(data=None)[source]

Add docstring

_abc_impl = <_abc._abc_data object>

_crest_energy()[source]: Add docstring

_crest_timing()[source]: Add docstring

_isomer_energy()[source]: Add docstring

_isomer_timing()[source]: Add docstring

_opt_energy()[source]: Add docstring

_opt_timing()[source]: Add docstring

_parse_geometry()[source]: Split .xyz into separate XYZGeometry instances

_parse_orbital_energies()[source]

_parse_protocol()[source]: Add docstring

load(path)[source]: Load in the data file

parse()[source]: Extract relevant information from data