Integrated environment for first-principles point-defect calculations using vasp
Project description
# 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
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### 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
Project details
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