2.2.1

This is a full release of 2.2.1, which fixes linear angles from Sage 2.2.0 to stay at 180 degrees.

Additional files

Most scripts and benchmarks have been added to the repo themselves. For reasons of size, additional files are added as assets to this release. To keep this release small, only the pertinent 2.2.0 and 2.2.1-rc1 benchmarks were added. Please see the previous 2.2.1-rc1 release for additional benchmarks.

• *.sqlite.tar.gz: These are the sqlite databases of optimized QM geometries for the 2.2.0 and 2.2.1-rc1 force fields, where the 2.2.1 force field has identical parameters to 2.2.1-rc1. The databases are MoleculeStores from yammbs. They were originally stored in the sage-2.2.1/05_benchmark_forcefield/ directory.

2.2.1-rc1

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.