pierre-24 / vasp-opt-follows

Follows different criterion of an optimization done with VASP

vasp-opt-follows

Follows different criterion of an optimization done with VASP. In particular, looks into vaspout.h5, so it requires to compile VASP with -DVASP_HDF5.

Installation

This project requires the PyGObject of the GTK project to be set up. See there for the installation steps for your system.

Then,

pip install git+https://github.com/pierre-24/vasp-opt-follows.git

Usage

To launch the application:

vasp-opt-follows [vaspout.h5 [...]]

Then, drop any vaspout.h5 file or use the "Open" button to open them.

Contributing

See there for the installation steps for PyGObject.

Then, fork the repository, and:

# clone
git clone [e-mail]:USERNAME/vasp-opt-follows.git
cd vasp-opt-follows

# create venv
python3 -m venv venv
source venv/bin/activate

# install stuffs, with dev tools
pip3 install -e .[dev]