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2.2.1-rc1
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@lilyminium lilyminium released this 22 Jul 06:00
· 3 commits to main since this release
2.2.1-rc1
14ab81a

This is a release candidate for Sage 2.2.1, which fixes linear angles from Sage 2.2.0.

Additional files

  • *.sqlite.tar.gz: These are the sqlite databases of optimized QM geometries for 2.0.0, 2.1.0, 2.2.0, 2.2.1-rc1, 2.2.1-a27-half-k, and 2.2.1-a27-quarter-k. The databases are MoleculeStores from yammbs. They were originally stored in the sage-2.2.1/05_benchmark_forcefield/ directory.
  • openff_unconstrained-2.2.1-a27-half-k.tar.gz: this is the output benchmarks of the a27-half-k force field, which were not included in the repo for reasons of size. When unzipped, this should go in the sage-2.2.1/05_benchmark_forcefield/output/ directory with the other benchmarks.
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