Quantum ESPRESSO wrapper

Requirements

Installation is based on setuptools:

python setup.py install

or

python setup.py develop

See examples/quantum-espresso.ipynb

Name		Name	Last commit message	Last commit date
Latest commit History 45 Commits
BaTiO3.save		BaTiO3.save
examples		examples
osp		osp
tests		tests
.gitignore		.gitignore
Ba.pbe-spn-kjpaw_psl.1.0.0.UPF		Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
LICENSE		LICENSE
O.pbe-n-kjpaw_psl.1.0.0.UPF		O.pbe-n-kjpaw_psl.1.0.0.UPF
README.md		README.md
install_engine.sh		install_engine.sh
install_engine_requirements.sh		install_engine_requirements.sh
ontology.qe.yml		ontology.qe.yml
setup.py		setup.py