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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;

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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Additional details