MOPAC version 23.0.0

This major version release of MOPAC adds several new interfaces to expand accessibility beyond the traditional usage of MOPAC as a command-line program and interfacing with MOPAC strictly through disk-based I/O. Specifically, MOPAC can now be used as an MDI Engine through the MolSSI Driver Interface (MDI) Library, conventional MOPAC calculations with disk-based I/O can be run through direct calls to the core MOPAC library, and a limited set of functionality is exposed through a purely diskless Application Programming Interface (API). MOPAC's new API has C bindings, which will make it easier to integrate with software written in C, Python, or Julia.

The main distribution of MOPAC continues to support x86-based Windows, Mac, and Linux operating systems, but x86-based Mac support will probably be discontinued in a few years as Apple ends official support for all x86-based Macs. MOPAC will continue to support Mac OS, but will eventually switch from x86 to ARM processors. The main distribution of MOPAC will continue to use the most performant BLAS/LAPACK implementations available, which is the Intel MKL library for x86 processors, and either OpenBLAS or ARM vendor BLAS for ARM processors.

What's Changed

• Update EXCITED test by @godotalgorithm in #196
• Fix PDBOUT long comments by @godotalgorithm in #198
• XYZ & packaging bug fixes by @godotalgorithm in #199
• ci: update actions/checkout by @nbehrnd in #200
• Fix Windows build type problem by @godotalgorithm in #201
• Switch CI to Intel-based Mac runner by @godotalgorithm in #202
• Remove conditional printing of gradients in AUX file by @godotalgorithm in #206
• Fix IRC table header printing by @godotalgorithm in #208
• Fix iprint==1 case in drcout by @godotalgorithm in #210
• Diskless/stateless MOPAC API by @godotalgorithm in #203
• FORCETS bug fixes by @godotalgorithm in #211
• API error handler by @godotalgorithm in #213
• Some minor updates prior to the next release by @godotalgorithm in #215
• API packaging by @godotalgorithm in #216
• Switch Mac GHA runner to latest available Intel system by @godotalgorithm in #217
• Add MDI Engine Functionality by @taylor-a-barnes in #52
• C binding of API by @godotalgorithm in #218
• Final preparations for new major version by @godotalgorithm in #219

New Contributors

• @taylor-a-barnes made their first contribution in #52

Full Changelog: v22.1.1...v23.0.0