<commit_before>dfttopif
========
[![Build Status](https://travis-ci.com/WardLT/pif-dft.svg?token=vC5kuseMWnCyTUzLrqNu&branch=master)](https://travis-ci.com/WardLT/pif-dft)

A Python library for extracting the input settings and results
from Density Functional Theory calculation results.

Requirements
------------

Python 2.7, with dependencies listed in [https://github.com/WardLT/pif-dft/blob/master/requirements.txt](requirements.txt)


Installation
------------

First, install the packages with `pip install -r requirements.txt`, then call `python setup.py install`

Usage
-----

Option 1: Call the command line tool `dfttopif` provided in the binary directory, which takes the directory containing DFT results as its only option

```shell<commit_msg>Typos in README<commit_after>dfttopif
========
[![Build Status](https://travis-ci.com/WardLT/pif-dft.svg?token=vC5kuseMWnCyTUzLrqNu&branch=master)](https://travis-ci.com/WardLT/pif-dft)

A Python library for extracting the input settings and results from Density Functional Theory calculations, and then storing that data in pif format.

Requirements
------------

Python 2.7, with dependencies listed in [requirements.txt](https://github.com/WardLT/pif-dft/blob/master/requirements.txt)

Installation
------------

First, install the packages with `pip install -r requirements.txt`, then call `python setup.py install`

Usage
-----

Option 1: Call the command line tool `dfttopif` provided in the binary directory, which takes the directory containing DFT results as its only option

```shell
{'fraction_non_alphanumeric': 0.13612903225806453, 'fraction_numerical': 0.005161290322580645, 'mean_word_length': 4.366782006920415, 'pattern_counts': {'":': 0, '<': 3, '<?xml version=': 0, '>': 3, 'https://': 6, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '5944680', 'n_tokens_mistral': 487, 'n_tokens_neox': 462, 'n_words': 144}