Skip to main content

AiiDA Plugin for running VASP calculations.

Project description

Release Stable version PyPI - Status Supported Python versions
Build Build status Test coverage Documentation Status
Stats PyPI - Downloads/month GitHub commit activity

This is a plugin to AiiDA to run calculations with the ab-initio program VASP.

Please have a look at the AiiDA-VASP documentation for instructions on how to install and use the plugin.

Installing the plugin

  1. If you are already using AiiDA, simply activate the virtual environment associated with it, here assumed to be located in ~/env/aiida-vasp:

    $ source ~/env/aiida-vasp/bin/activate
  2. Otherwise, set up a new virtual environment:

    $ python -m venv ~/env/aiida-vasp
  3. And then enable the newly installed virtual environment:

    $ source ~/env/aiida-vasp/bin/activate
  4. Install the AiiDA-VASP plugin (and AiiDA if that is not already installed):

    $ (aiida-vasp) pip install aiida-vasp
  5. Update the entry points that AiiDA are using:

    $ (aiida-vasp) reentry scan -r aiida

This will automatically install the AiiDA python package(s) as well as any other dependencies of the plugin and register all the plugin classes with AiiDA.

Please consider that AiiDA have prerequisite that needs to be installed and ensured working. The steps above will not take care of this for you. Please consult AiiDA prerequisites and follow the instructions therein.

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

aiida-vasp-2.1.1.tar.gz (9.6 MB view hashes)

Uploaded source

Built Distribution

aiida_vasp-2.1.1-py3-none-any.whl (9.7 MB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page