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@jthorton jthorton released this 13 Sep 09:33
· 11 commits to master since this release
0.2.3
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Learn about vigilant mode.

This is a minor release that contains bug fixes and QoL improvements.

Note the API is still under active development and may change in future.

BugFixes

#164 allows Psi4 QC specifications to use a None basis set which is not validated. This is useful for shorthand CBS calculations.
#163 switches the results filters to use the fixed hydrogen layer inchi key when deduplicating molecules to distinguish between tautomers.
#160 adds support for the new openmm import paths for versions >7.6.0 and keeps backwards support for versions <7.6.0.
#159 now uses keywords to query for results to improve speed and reliability.
#157 dihedrals chosen for torsion drives are also now deduplicated based on molecule symmetry.
#156 the conformers from a torsion drive results object are now ordered from lowest to highest angle to aid visualisation.

New Features

#162 adds a new results filter based on the minimum number of conformers.
#158 changes the way toolkits are passed to dataset factories, now toolkit registries can be used and are respected by the workflow rather than configuring each workflow component separately.
#154 adds the ability to convert a basic or optimisation dataset directly to a list of QCEngine JSON tasks ready for execution. Torsion drives will be added at a later date.

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