AiiDAlab QE plugin for vibrational spectoscopies.
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.
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:
conda install h5py==3.11.0
this will install also the hdf5
library as dependency.
License
MIT
Contact
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file aiidalab_qe_vibroscopy-1.1.4.tar.gz
.
File metadata
- Download URL: aiidalab_qe_vibroscopy-1.1.4.tar.gz
- Upload date:
- Size: 46.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.10.13
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | e82e5fa2a1f66aa8242cb84894f0cee0e30c8cbcf45dce4ef5872f0f3ac67f1f |
|
MD5 | 92a98c486e748c69960c9d4773327c70 |
|
BLAKE2b-256 | 6d26a1ba084f8adec1a9e18595df6319b85d665707d8fccdefe1c25436a75539 |
File details
Details for the file aiidalab_qe_vibroscopy-1.1.4-py3-none-any.whl
.
File metadata
- Download URL: aiidalab_qe_vibroscopy-1.1.4-py3-none-any.whl
- Upload date:
- Size: 60.1 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.10.13
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 49c7d62d0acd7cb1450e6f5a9ebe40b1b19ebbaabf89e327ee27efd8ba5923c3 |
|
MD5 | 27d15f82c8b3057744a917b2e1585b8d |
|
BLAKE2b-256 | 00a6b348451a70c6e327291f5e23d207c8e8d5ea3b1c3b384444ba81d8219df5 |