Library for parsing Density Functional Theory calculations
Project description
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 or >=3.4.0, with dependencies listed in [requirements.txt](https://github.com/CitrineInformatics/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
./bin/dfttopif /path/to/calculation/
```
Option 2: Generate the pif object via the python API
```python
from dfttopif import directory_to_pif
data = directory_to_pif('/path/to/calculation/')
```
========
[![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 or >=3.4.0, with dependencies listed in [requirements.txt](https://github.com/CitrineInformatics/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
./bin/dfttopif /path/to/calculation/
```
Option 2: Generate the pif object via the python API
```python
from dfttopif import directory_to_pif
data = directory_to_pif('/path/to/calculation/')
```
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