MOPAC

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

New Contributors

• @taylor-a-barnes made their first contribution in https://github.com/openmopac/mopac/pull/52

Full Changelog: https://github.com/openmopac/mopac/compare/v22.1.1...v23.0.0