AiiDAlab QE plugin for vibrational spectroscopies.
Project description
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
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