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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 Extract Force Balance Statistics #41

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds a new extract_fitting_statistics CLI utility which will pull out statistics such as the objective function contribution per property and store them in a pandas readable csv file.

Usage

usage: extract_fitting_statistics.py [-h] --options OPTIONS --dataset DATASET
                                     [--output OUTPUT]

Extracts statistics about a force balance optimization aspandas csv files,
including target and estimated values, their differenceand their contributions
to the objective function.

optional arguments:
  -h, --help            show this help message and exit
  --options OPTIONS, -opt OPTIONS
                        The file path to the targets options file. (default:
                        None)
  --dataset DATASET, -dat DATASET
                        The file path to the training data set. (default:
                        None)
  --output OUTPUT, -o OUTPUT
                        The name of the directory to store the outputs in.
                        (default: statistics)

Status