schrodinger.application.jaguar.user_config module

User profiles and configuration support for Jaguar input files

exception schrodinger.application.jaguar.user_config.JaguarConfigError

Bases: Exception

schrodinger.application.jaguar.user_config.get_config_filename() → str

Return path to Jaguar config file

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

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

Parameters

• infile – name of file to be preprocessed

• outfile – name of post-processed file

schrodinger.application.jaguar.user_config.get_macro(name: str, reread: bool = False) → dict

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 – name of macro to convert into a dictionary

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

Returns

dictionary of jaguar keywords

Raises

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

• JaguarConfigError – if there are problems with the config file