Python interface reference¶
The Python interface is exposed in the chemfiles
module, and this page
list all the classes and methods in this module.
Error handling¶
Chemfiles uses exceptions for error handling, throwing
ChemfilesError
when an
error occurs.
-
exception
chemfiles.misc.
ChemfilesError
¶ Exception class for errors in chemfiles
-
exception
chemfiles.misc.
ChemfilesWarning
¶ Warnings from the Chemfiles runtime.
-
chemfiles.misc.
add_configuration
(path)¶ Read configuration data from the file at
path
.By default, chemfiles reads configuration from any file name .chemfilesrc in the current directory or any parent directory. This function can be used to add data from another configuration file.
This function will fail if there is no file at
path
, or if the file is incorectly formatted. Data from the new configuration file will overwrite any existing data.
-
chemfiles.misc.
set_warnings_callback
(function)¶ Call function on every warning event. The callback should take a string message and return nothing.
By default, warnings are send to python warnings module.