Libra with the xTB/NA-MD workflow

Major changes

• Finalized and tested the xTB/NA-MD workflow:
  • used to conduct studies of Si QDs and C3N4 monolayer;
  • can now handle periodic systems
  • file storage optimizations
• Improving the general NA-MD workflows
  • adding new recipes
  • new methods (e.g. MF-SD, BCSH, various decoherence times options)
  • new control parameters
• QTAG
  • the key elements are implemented and working, but need more work on the user interface and better integration into C++ layer

What's Changed

• Modified CP2K/Libra/Libint interface for DFT and xTB calculations by @MohammadShakiba in #129
• A new working version for step2 and step3 of the Libra/Libint interface by @MohammadShakiba in #130
• QTAG by @mdutra21 in #132
• Libra/CP2K workflow completed by @MohammadShakiba in #133
• bug fixes for single-particle SDs by @MohammadShakiba in #134
• Retry of qtag_ham.py changes by @mdutra21 in #137
• Devel by @mdutra21 in #138
• Devel by @mdutra21 in #140
• Nested dicts and getattr calls in Python QTAG by @mdutra21 in #142
• txt2 Saver Update + Dict Update by @mdutra21 in #144
• qtag_mom, qtag_prop updates by @mdutra21 in #145
• QTAG Docs Updates by @mdutra21 in #146
• Updated qtag/save.py by @mdutra21 in #148
• QTAG LHA Fix by @mdutra21 in #149
• qtag/save updates by @mdutra21 in #150
• Added cube visualizatio to step2 by @MohammadShakiba in #151

New Contributors

• @mdutra21 made their first contribution in #132

Full Changelog: v5.1.0...v5.2.0