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