Follows different criterion of an optimization done with VASP.
In particular, looks into vaspout.h5
, so it requires to compile VASP with -DVASP_HDF5
.
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
To launch the application:
vasp-opt-follows [vaspout.h5 [...]]
Then, drop any vaspout.h5
file or use the "Open" button to open them.
See there for the installation steps for PyGObject
.
Then, fork the repository, and:
# clone
git clone git@github.com: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]