| Name | aiidalab-qe-vibroscopy JSON |
| Version |
1.1.4
JSON |
| download |
| home_page | None |
| Summary | AiiDAlab QE plugin for vibrational spectoscopies. |
| upload_time | 2024-10-29 13:09:00 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | None |
| keywords |
aiidalab
plugin
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# 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.
```
### h5py installation for arm64 architectures
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
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