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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixture] Utility to Plot Changes in Fit Parameters #56

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds a new plot_parameter_changes CLI to plot changes in any optimized parameters.

Usage:

usage: plot_parameter_changes.py [-h] --directories DIRECTORIES
                                 [DIRECTORIES ...] --forcefield FORCEFIELD
                                 [--output OUTPUT]

Plot the changes in any optimized parameters.

optional arguments:
  -h, --help            show this help message and exit
  --directories DIRECTORIES [DIRECTORIES ...], -dirs DIRECTORIES [DIRECTORIES ...]
                        The paths to the fitting directories to include in the
                        plot. (default: None)
  --forcefield FORCEFIELD, -f FORCEFIELD
                        The name of the optimized force field. (default: None)
  --output OUTPUT, -o OUTPUT
                        The path of the file to save the output to. (default:
                        parameter_plots.png)

Status