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README

aiida-z2pack

Official Z2pack plugin for AiiDA.
The repository as of aiida-z2pack>=2.0 is compatible with aiida-core>=1.0.0 (tested up to 1.6.5). For compatibility with older versions use aiida-z2pack==1.0.
The plugin supports Quantum ESPRESSO only.

Build Status

How do I get set up?

The Z2pack plugin has the following dependencies:

  • numpy~=1.17
  • scipy~=1.4.1
  • scikit-learn~=0.22
  • z2pack==2.1.1
  • aiida-core~=1.5.0
  • aiida_quantumespresso~=3.1.0
  • aiida_wannier90~=2.0.0

Installing:

  • pip install .
  • or pip install .[pre-commit,tests,docs] to install the dependencies for developers (pre-commit, ...)

Contribution guidelines

  • Never commit to the master branch!
  • Fork the upstream repository and create a branch from develop for the feature you want to add.
  • Make a pull-request to have your changes reviewed and merged into the upstream

Who do I talk to?

Contact of repository owner :