Published April 13, 2021
| Version 4.10.0
Software
Open
Quantum-Dynamics-Hub/libra-code: Libra goes black box
Authors/Creators
- 1. @University at Buffalo
Description
Major:
- added "Libra executable" scripts to conduct workflow (black box) calculations with Libra via taking simple input files. This feature enables the execution of Libra on the computational science gateways with restricted scripting support such as SEAGrid.
Minor: Numerous changes and fixes to the previous state of the code
- functions for NBRA workflow calculations
- new capabilities for DVR (numerically exact) calculations
- revitalized the artificial neural networks capabilities of Libra
- removed a fraction of tutorials and redeveloped them in the compchem-cybertraining
Files
Quantum-Dynamics-Hub/libra-code-4.10.0.zip
Files
(161.6 MB)
| Name | Size | Download all |
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md5:bae1d8ff3cd41d34084fe1411fe527fd
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161.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/Quantum-Dynamics-Hub/libra-code/tree/4.10.0 (URL)