molsysmt.config package

Submodules

molsysmt.config.logging_setup module

molsysmt.config.logging_setup.setup_logging(level='WARNING', *, stream=None, capture_warnings=True, simplify_warning_format=True, logger_name='molsysmt')

Configure MolSysMT logging and (optionally) capture Python warnings.

Effects

• Creates/gets logger logger_name (default: “molsysmt”)

• Attaches a StreamHandler if not present, with formatter:

  “MOLSYSMT %(levelname)s | %(message)s”

• If capture_warnings is True:

  • logging.captureWarnings(True)

  • The “py.warnings” logger reuses the same handler/formatter

  • If simplify_warning_format is True:

    warnings.formatwarning(message, category, filename, lineno, line=None) -> “CategoryName: messagen”

    (i.e., removes ‘filename:lineno’ prefix)

Parameters:

• level (int | str)

• stream (IO | None)

• capture_warnings (bool)

• simplify_warning_format (bool)

• logger_name (str)

Return type:

Logger

Module contents

molsysmt.config.set_default_quantities_form(form='pint')

molsysmt.config.set_default_quantities_parser(form='pint')

molsysmt.config.set_default_standard_units(standards=['nm', 'ps', 'K', 'mole', 'amu', 'e', 'kJ/mol', 'kJ/(mol*nm**2)', 'N', 'degrees'])