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
4 maintainers
Metadata
4 maintainers
Release files for aiidalab-qe-vibroscopy 1.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| aiidalab_qe_vibroscopy-1.3.0.tar.gz | 63.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiidalab_qe_vibroscopy-1.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 148.5 kB
Release files / aiidalab_qe_vibroscopy-1.3.0.tar.gz
| Download URL | aiidalab_qe_vibroscopy-1.3.0.tar.gz |
|---|---|
| Size | 63.8 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
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twine/6.2.0 CPython/3.9.25
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Release files / aiidalab_qe_vibroscopy-1.3.0-py3-none-any.whl
| Download URL | aiidalab_qe_vibroscopy-1.3.0-py3-none-any.whl |
|---|---|
| Size | 84.7 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.9.25
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