Plugin to compute vibrational properties of materials via the aiida-vibroscopy AiiDA plugin
Once cloned the repository, cd
into it and:
pip install -e
If you want to easily set up phonopy, use the CLI of this package (inspect it via aiidalab-qe-vibroscopy --help
):
pip install phonopy --user # if phonopy is not installed in your machine; it should be already installed as it is a dependency of the package.
aiidalab-qe-vibroscopy setup-phonopy # setup phonopy@localhost in AiiDA; this post-install command is automatically triggered if you install the plugin from the aiidalab-qe interface.
In case the installation of the aiidalab-qe-vibroscopy
fails due to h5py
installation problem, you may try to first install
h5py
by:
conda install h5py==3.11.0
this will install also the hdf5
library as dependency.
MIT
miki.bonacci@psi.ch andres.ortega-guerrero@empa.ch