Published November 17, 2021
| Version v5.1.0
Software
Open
Quantum-Dynamics-Hub/libra-code: Libra with the ANN; new xTB/CP2k workflows; generalized and simplified workflows; libint2 and pickling support;
Creators
- 1. University at Buffalo
Description
Major additions and changes:
- ANN functionality is revised and extended, now fully-functional
- Eigen3 is removed from the codebase, build instructions are now set to use the external package
- Added the libint2 support, Libra is linked to the external libint2 libraries and can use them
- Added the MOLDEN-file procedures: constructing the molecular integrals using these files
- Added the CP2k workflow with libint2 support
- Added the xTB (in CP2k) workflow
- Pickling support for various Libra classes
- Simplified and generalized the multithreading calculations and made the workflows more user-friendly
- Added more efficient methods for SD overlap and time-overlap calculations
- Added user-friendly general NA-MD workflows, with a set of new recipes for common types of calculations
- Less memory-demanding saving in the files
- Fixed a memory leak in the NA-MD workflows
- Moved some examples to the CyberTraining repository
Files
Quantum-Dynamics-Hub/libra-code-v5.1.0.zip
Files
(158.8 MB)
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md5:18cde6d324af5b058d8579775e59312b
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Additional details
Related works
- Is supplement to
- https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.1.0 (URL)