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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] Objective Function Plotting Utilities #42

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds a new plot_fitting_statistics CLI utility which will plot the statistics extract by the extract_fitting_statistics utility.

usage: plot_fitting_statistics.py [-h] --dataset DATASET --statistics
                                  STATISTICS [--output OUTPUT]

Plots different statistics about the optimization.

optional arguments:
  -h, --help            show this help message and exit
  --dataset DATASET, -dat DATASET
                        The file path to the training data set. (default:
                        None)
  --statistics STATISTICS, -s STATISTICS
                        The path to the directory which contains the extracted
                        fitting statistics. (default: None)
  --output OUTPUT, -o OUTPUT
                        The directory to store the output plots in. (default:
                        plots)

Status