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)
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
Status