MOPAC version 22.1.0

The main change in this version is the addition of a new semiempirical model, PM6-ORG, optimized for the simulation of proteins and biomolecules. A notable bug fix and feature addition is that a bug in finite-pressure gradients for non-orthorhombic crystals has been fixed and the stress tensor has been implemented. Standard output has been restored to INDO calculations with the omission of a heat of formation output. Partial charges can be printed in the optional columns (67 - 76) of a PDB file with the keyword PRTCHAR. Simple compressed-archive installers are now being added to each release in addition to the QTIFW installers for users who encounter rare problems with QTIFW.

What's Changed

• Remove erroneous legal statements by @godotalgorithm in #145
• Fix some build/install problems by @godotalgorithm in #146
• February updates from Jimmy by @godotalgorithm in #147
• Activate numerical tests & add an erratic test by @godotalgorithm in #148
• INDO output & tests by @godotalgorithm in #150
• Add archive installers for Mac & Windows by @godotalgorithm in #153
• Fix AUX bug by @godotalgorithm in #155
• Fix GEO_REF constraint parsing & + extender bug by @godotalgorithm in #160
• adds a new section to README.md for containers by @SinaMostafanejad in #158
• Merge June updates from JJPS by @godotalgorithm in #164
• Fix false negatives in testing by @godotalgorithm in #167
• Merge July updates from JJPS by @godotalgorithm in #169
• Revert BRZ keyword back to BZ by @godotalgorithm in #170
• PDB partial charges & CMake NumPy detection by @godotalgorithm in #171
• document MOPAC entry provided by DebiChem by @nbehrnd in #172
• Various minor preparations for the 22.1.0 release by @godotalgorithm in #174
• Update README.md to prepare for v22.1.0 by @godotalgorithm in #175
• Test the static build by @godotalgorithm in #176
• Add data & input files for PM6-ORG fitting process by @godotalgorithm in #180
• Stress tensor & more consistent gradients in AUX by @godotalgorithm in #181
• Minor updates from Jimmy by @godotalgorithm in #182
• Finalize 22.1.0 release by @godotalgorithm in #183

New Contributors

• @nbehrnd made their first contribution in #172

Full Changelog: v22.0.6...v22.1.0