The official AiiDA plugin for NWChem
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 |
 |
 |
v2.0 < v3.0 |
 |
 |
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.
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Source Distribution
aiida_nwchem-3.0.1.tar.gz
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