Scripts¶
The following pages document the scripts shipped along with the MDTools Python package. If you are interested in using the MDTools package, read the documentation of the Core package instead.
Todo
Write/finish docstring of all scripts.
Revise all scripts that are not already contained in this documentation.
Scripts for Developers¶
Script template for scripts that process MD trajectories. |
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Script template for scripts that process discrete trajectories stored as |
Debug mode¶
Many scripts and functions have a simple debug mode which triggers additional checks of input parameters and consistency checks of output values. These checks can be computationally expensive, which is the reason why they are not performed on default. If you get weird results or errors from a script, first try to run the script in debug mode and see if warnings or errors are raised. These might help you to identify bad user input, parameter settings or bugs.