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aiida-nwchem's Introduction

aiida-nwchem

AiiDA-NWChem is the AiiDA plugin for the NWChem code.

The plugin provides support for the following calculation tasks:

  • energy
  • optimize
  • freq

...using these theory types:

  • scf
  • dft
  • NWPW Band
  • NWPW PSPW
  • TCE

Compatibility matrix

The matrix below shows the versions of aiida-core and Python with which the plugin is compatible for various plugin version ranges:

Plugin AiiDA Python
v3.0 < v4.0 Compatibility for v3.0 PyPI pyversions
v2.0 < v3.0 Compatibility for v2.0 PyPI pyversions

Documentation

The documentation for this package can be found on Read the Docs at http://aiida-nwchem.readthedocs.io/en/latest/

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.

MARVEL

aiida-nwchem's People

Contributors

conradjohnston avatar elsapassaro avatar giovannipizzi avatar katrinleinweber avatar ltalirz avatar sphuber avatar yakutovicha avatar

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