pydefect 0.0.1

Integrated environment for first-principles point-defect calculations using vasp

# README #

This README would normally document whatever steps are necessary to get your application up and running.

### What is this repository for? ###

• Automatic constructor of point-defect enveironment, and analyzer of vasp calculation results.

• 0.2.0

• [Learn Markdown](https://bitbucket.org/tutorials/markdowndemo)

### How do I get set up? ###

#### Installation using pip

After cloning the repository, it is possible to install pydefect using the python package manager pip. To do so, run this command in the directory containing setup.py:

pip install ./

This will install pydefect and any dependant packages not already have installed on your system.

Note that the scikit-image package is required to locate interstitials but can be omitted if this feature is not required.

Sometimes errors will be given if a specific version of a package is not installed. In this case try installing the exact versions that have been tested for use with pydefect with the following command:

pip install -r requirements.txt ./

This will install the package versions listed in the requirements.txt file. To prevent interference with other programmes, it is advised that a package management system like [conda](https://docs.conda.io/projects/conda/en/latest/index.html) is used. This allows you to install dependancies in a particular environment so that they can be managed and recorded more easily. The commands above can then be executed in a conda environment (after installing pip in that environment).

For more information on how dependancies are managed in this branch see this [blog post](https://medium.com/@boscacci/why-and-how-to-make-a-requirements-txt-f329c685181e).

• Summary of set up

• Configuration

• Dependencies

• Database configuration

• How to run tests

• Deployment instructions

### Contribution guidelines ###

• Writing tests

• Code review

• Other guidelines

### Who do I talk to? ###

• Repo owner or admin

• Other community or team contact