pw2py python package

Description

This code creates an interface between plane-wave based codes (particularly QE) and python. It defines several classes and modules which are commonly useful.

Prerequisites:

• Python3
• See doc/requirements.txt for list of required python packages

Installation:

To install pw2py, navigate to the root of the repository and execute:

pip install .

To uninstall pw2py execute:

pip uninstall pw2py

To update pw2py execute:

git pull
pip install .

(Development) To symlink the package and scripts to local user site execute:

mkdir -p $(python3 -m site --user-site)
ln -fs $PWD/pw2py $(python3 -m site --user-site)
mkdir -p ~/.local/bin 2> /dev/null
for f in scripts/* ; do ln -fs $PWD/$f ~/.local/bin ; done

Examples:

Try out the examples under the directory Examples

Author(s)

Tyler J. Smart