The official AiiDA plugin for NWChem

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  • License: MIT License
  • Author: The AiiDA team
  • Tags aiida , workflows , nwchem
  • Requires: Python >=3.8
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Project description

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

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for ConradJohnston from gravatar.com ConradJohnston Avatar for gio.piz from gravatar.com gio.piz Avatar for sphuber from gravatar.com sphuber

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: MIT License
  • Author: The AiiDA team
  • Tags aiida , workflows , nwchem
  • Requires: Python >=3.8
Classifiers

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This version

3.0.1

3.0.0

2.1.1

2.1.0

2.0.0

1.0.2

1.0.1

1.0.0

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