github grimme-lab/xtb v6.3.1
xtb version 6.3.1

latest releases: bleed, v6.7.1, v6.7.0...
5 years ago

Maintenance and bugfix release.

  • Bugfix: Total charge was not used in GFN-FF 🪲
  • Bugfix: Error handling in GBSA was not returned correctly 🪲
  • Bugfix: Copy mode overwrite of coordinate input 🪲
  • Bugfix: Negative charge was recognized as command line flag 🪲
  • Bugfix: Scan mode was not working correctly 🪲
  • Bugfix: GBSA energy was added twice for GFN-FF 🪲
  • Bugfix: Fix parallelisation issues in build (binary includes acf1ac7) 🪲
  • Logic for MKL linking has been reworked
  • PGI Compiler is now supported for builds with meson
  • Support for GCC 10.1 added

Please check version header for the correct version: 6.3.1-r1!

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