aiidalab-qe-vibroscopy

aiidalab-qe-vibroscopy

Plugin to compute vibrational properties of materials via the aiida-vibroscopy AiiDA plugin

Installation

Once cloned the repository, cd into it and:

pip install --user .

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.

Specific details for arm64 architectures

Installation of scipy from conda is required

In case of arm64 architecture, please run aiidalab-qe-vibroscopy setup-phonopy. This will install the correct version of scipy to work with the package.

h5py issues

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.

License

MIT

Contact

miki.bonacci@psi.ch andres.ortega-guerrero@empa.ch