Metadata-Version: 2.4
Name: aiidalab-qe-vibroscopy
Version: 1.2.5
Summary: AiiDAlab QE plugin for vibrational spectroscopies.
Keywords: aiidalab,plugin
Author-email: Miki Bonacci <miki.bonacci@psi.ch>, Andres Ortega Guerrero <andres.ortega-guerrero@empa.ch>
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 5 - Production/Stable
License-File: LICENSE.txt
Requires-Dist: aiida-vibroscopy~=1.3.0
Requires-Dist: aiida-phonopy~=1.2.1
Requires-Dist: aiida-pythonjob~=0.2.5
Requires-Dist: euphonic~=1.3.0
Requires-Dist: kaleido
Requires-Dist: weas-widget>=0.2.6
Project-URL: Source, https://github.com/aiidalab/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:

```shell
pip install --user .
```

If you want to easily set up phonopy, use the CLI of this package (inspect it via `aiidalab-qe-vibroscopy --help`):

```shell.
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:

```shell
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

