schrodinger.application.xtb.textparser module

exception schrodinger.application.xtb.textparser.XTBParseError

Bases: Exception

class schrodinger.application.xtb.textparser.TextParser

Bases: object

callback = {re.compile('\\* xtb version (?P<version>.*) compiled by'): <function version>, re.compile('\\s+\\| TOTAL ENERGY\\s+(-?\\d+\\.\\d+) Eh'): <function energy>, re.compile('\\s+\\| TOTAL FREE ENERGY\\s+(-?\\d+\\.\\d+) Eh'): <function free_energy>, re.compile('\\*\\*\\* FAILED TO CONVERGE GEOMETRY OPTIMIZATION'): <function opt_success>, re.compile('^normal termination'): <function status>, re.compile('\\[ERROR\\]'): <function error_message>}

__init__()

parse(xtb_output, file_iter)

Parse the provided file iterator.

Return an XTBOutput instance populated with properties parsed from the output file.

Parameters

• xtb_output – XTBOutput instance to populate

• file_iter – Opened file iterator of the xTB output log

Raises

• StopIteration – In cases of unexpected file termination

• XTBParseError – For parsing errors

static finalize(xtb_out)

Additional settings after parsing completes successfully

schrodinger.application.xtb.textparser.callback(regexp, parser_class=<class 'schrodinger.application.xtb.textparser.TextParser'>)

schrodinger.application.xtb.textparser.version(tp, xtb_out, m, it)

schrodinger.application.xtb.textparser.energy(tp, xtb_out, m, it)

schrodinger.application.xtb.textparser.free_energy(tp, xtb_out, m, it)

schrodinger.application.xtb.textparser.opt_success(tp, xtb_out, m, it)

schrodinger.application.xtb.textparser.status(tp, xtb_out, m, it)

schrodinger.application.xtb.textparser.error_message(tp, xtb_out, m, it)

Fetch the error message from a failing xtb job.