MOPAC version 22.1.1

This patch includes several important bug fixes, mainly for periodic calculations. In particular, periodic calculations are no longer sensitive to how tightly atoms are packed within the central cell in the input file, and the pre-compiled distribution of the Windows-only BZ program is operational again.

What's Changed

• MolSSI branding by @godotalgorithm in #184
• Fix translation vector summation cutoffs by @godotalgorithm in #186
• Fix symmetry operations in BZ by @godotalgorithm in #191
• Intel compiler updates for BZ by @godotalgorithm in #192
• Fix BZ symmetry bug (again) by @godotalgorithm in #193
• Fix input reading bug in SADDLE feature by @godotalgorithm in #194

Full Changelog: v22.1.0...v22.1.1

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

MOPAC version 22.0.6

This patch is mainly small bug fixes. It also contains an acceleration of the COSMO solver in conventional MOPAC calculations by replacing some hand-written dense linear algebra by a LAPACK call.

What's Changed

• November updates from Jimmy & minor bug fix by @godotalgorithm in #136
• adding changes to cosmo by @QuChem in #137

New Contributors

• @QuChem made their first contribution in #137

Full Changelog: v22.0.5...v22.0.6

MOPAC version 22.0.5

A few minor bug fixes and minor new features, mainly the use of the EXTERNAL keyword without a filename is supported if the parameters are placed directly at the bottom of the input file with BEGIN EXTERNAL/END EXTERNAL delimiters. A new semiempirical model, PM6-ORG, has been added to the source, but it is still in development and not yet ready for use. The minor version will be incremented upon the release of the PM6-ORG model, hopefully before the end of the year.

This patch release is a bit late in that it contains bug fixes that are now several months old. Future patch releases will be more timely upon fixing consequential bugs.

What's Changed

• Bug fixes (AUX/GEO_DAT & FORCE size limiter) by @godotalgorithm in #103
• Flang compiler support by @godotalgorithm in #108
• Updates from JJP Stewart by @godotalgorithm in #119
• Correcting apparent typos in the reference data. by @paulsaxe in #114
• Add check for in-source builds (#120) by @susilehtola in #121
• Python version requirement update by @godotalgorithm in #126
• Read parameters from the input file by @ntBre in #125
• October updates from Jimmy Stewart & pre-patch cleanup by @godotalgorithm in #134

New Contributors

• @paulsaxe made their first contribution in #114
• @ntBre made their first contribution in #125

Full Changelog: v22.0.4...v22.0.5

MOPAC version 22.0.4

MOPAC is now available on the conda-forge channel of the conda package manager. This patch release is primarily intended to fix an OpenMP dependency issue that is causing problems for the conda-forge build. The CTest testing system has also been cleaned up for multi-threaded environments by identifying all test dependencies, which was causing problems for MOPAC deployment on the Fedora package manager.

What's Changed

• Fix handling of OpenMP. by @susilehtola in #77
• Avoid reading endian-dependent test files by regenerating them by @godotalgorithm in #79
• OpenMP linkage was broken again by @susilehtola in #85
• Clarify test dependence w/ CTest properties by @godotalgorithm in #86
• Add a few missing test dependencies by @godotalgorithm in #90
• Prevent EOF runtime errors in parsing SYMMETRY data by @godotalgorithm in #95

Full Changelog: v22.0.3...v22.0.4

MOPAC version 22.0.3

This patch release is mainly to fix an unfortunate distribution / dependency issue, stemming from how CMake detects OpenMP libraries. This caused yet another missing dependency in the Linux installer and instances on Linux where multiple, disjoint OpenMP libraries were being linked into the MOPAC executable.

What's Changed

• Install mopac-bz only if BUILD_WINMOPAC is set by @awvwgk in #63
• Fix MOZYME density matrix indexing & reference timer in to_screen by @godotalgorithm in #69
• Remove test dependencies & finish cleaning up redundant testing code by @godotalgorithm in #70
• Fix erratic printing of GRADIENT NORM by @godotalgorithm in #71
• Align OpenMP linking w/ BLAS by @godotalgorithm in #74
• Ignore 'GRADIENT NORM' output in tests by @godotalgorithm in #75

New Contributors

• @awvwgk made their first contribution in #63

Full Changelog: v22.0.2...v22.0.3

MOPAC version 22.0.2

This is a bug-fix patch release that addresses all recently reported bugs except for Issue #40, which is more of a disparity between the MOPAC software and manual rather than a strict bug.

What's Changed

• Fix Linux installer (missing OpenMP library) by @godotalgorithm in #46
• May JJPS updates by @godotalgorithm in #49
• Fix ++ behavior in GEO_REF files by @godotalgorithm in #50
• Remove conventional COSMO size limiter by @godotalgorithm in #51
• Detect python instead of using hardcoded value for python executable by @susilehtola in #53
• Reactivate THREADS keyword by @godotalgorithm in #55
• TS bug fix by @godotalgorithm in #56
• TS bug fix (round 2) by @godotalgorithm in #57
• Simplifications to testing code by @susilehtola in #58
• Tests weren't actually being run by @susilehtola in #59
• Cleaner tests by @godotalgorithm in #61
• Fix control-flow bug in LOCATE-TS by @godotalgorithm in #62

Full Changelog: v22.0.1...v22.0.2

MOPAC version 22.0.1

This patch release adds the post-release Zenodo DOI information to the repo, fixes some minor CMake-related build and install problems, and adds features to the Qt installer. The Qt installer can now add MOPAC to the path during installation on all platforms, create a MOPAC Windows desktop icon for drag-and-drop running of MOPAC input files, and/or register .mop input files to run on double-click in Windows.

MOPAC version 22.0.0

This is the first modern open-source release of MOPAC, which is a direct continuation of MOPAC's closed-source commercial development ending in MOPAC2016. The source of the two versions has been synchronized for the last year, with the differences either being superficial (reorganization of source into directories & LGPL license tagging) or minor (redefined API to accommodate the switch to a shared library). The open-source version contains a CMake build system with packaging of self-contained, cross-platform installers based on the Qt Installer Framework.