schrodinger.application.jaguar.user_config module

User profiles and configuration support for Jaguar input files

exception schrodinger.application.jaguar.user_config.JaguarConfigError

Bases: Exception

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.application.jaguar.user_config.get_config_filename()

Return path to Jaguar config file

schrodinger.application.jaguar.user_config.preprocess_infile(infile, outfile)

Preprocess macros in file <infile> and write postprocessed file <outfile>. If files names are the same, <infile> is overwritten.

Parameters

• infile (str) – name of file to be preprocessed

• outfile (str) – name of postprocessed file

schrodinger.application.jaguar.user_config.get_macro(name, reread=False)

Return the dictionary of keywords set by the jaguar macro called name. If the macro does not exist, a ValueError is thrown.

The function will lazily initialize the global _macros variable.

Parameters

• name (str) – name of macro to convert into a dictionary

• reread (bool) – whether the configuration file should be re-read

Returns

dictionary of jaguar keywords

Return type

dict

Raises

• ValueError – if name is not in the dictionary of known macros

• JaguarConfigError – if there are problems with the config file