Skip to main content

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

miki.bonacci@psi.ch andres.ortega-guerrero@empa.ch

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

aiidalab_qe_vibroscopy-1.1.4.tar.gz (46.9 kB view details)

Uploaded Source

Built Distribution

aiidalab_qe_vibroscopy-1.1.4-py3-none-any.whl (60.1 kB view details)

Uploaded Python 3

File details

Details for the file aiidalab_qe_vibroscopy-1.1.4.tar.gz.

File metadata

File hashes

Hashes for aiidalab_qe_vibroscopy-1.1.4.tar.gz
Algorithm Hash digest
SHA256 e82e5fa2a1f66aa8242cb84894f0cee0e30c8cbcf45dce4ef5872f0f3ac67f1f
MD5 92a98c486e748c69960c9d4773327c70
BLAKE2b-256 6d26a1ba084f8adec1a9e18595df6319b85d665707d8fccdefe1c25436a75539

See more details on using hashes here.

File details

Details for the file aiidalab_qe_vibroscopy-1.1.4-py3-none-any.whl.

File metadata

File hashes

Hashes for aiidalab_qe_vibroscopy-1.1.4-py3-none-any.whl
Algorithm Hash digest
SHA256 49c7d62d0acd7cb1450e6f5a9ebe40b1b19ebbaabf89e327ee27efd8ba5923c3
MD5 27d15f82c8b3057744a917b2e1585b8d
BLAKE2b-256 00a6b348451a70c6e327291f5e23d207c8e8d5ea3b1c3b384444ba81d8219df5

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page