mopac - MOPAC version 23.1.2

This patch fixes another small API bug that was detected while testing mopactools. SCF calculations were failing if there were no moveable atoms or lattice vectors.

- Fortran
Published by godotalgorithm about 1 year ago

mopac - MOPAC version 23.1.1

This patch fixes 2 bugs in the MOPAC API - the version number returned by the API call was erratic, and the bond-order matrix had an indexing problem unless it was calculated using the Fortran wrapper.

- Fortran
Published by godotalgorithm about 1 year ago

mopac - MOPAC version 23.1.0

This is the first open-source MOPAC release under an Apache license. The switch from an LGPL license is to encourage and facilitate more contributions from industry. This release also adds a version command to the recent API that will be used by MOPAC's upcoming Python wrapper library, mopactools.

Less visible are various bug fixes and portability enhancements. The standalone distribution is still not built with MDI support enabled, but the conda-forge distribution of this MOPAC version will have MDI support enabled and depend on the MDI library available through conda-forge. Several build options have been added (USE_C_MALLOC, FORCE_EXPORT_SYMBOLS) that allow MOPAC to be built using recent versions of the LLVM Flang compiler, which will hopefully enable MOPAC to complete its migration to LLVM Flang on conda-forge.

What's Changed

• Fix a few zero valence electron bugs by @godotalgorithm in https://github.com/openmopac/mopac/pull/236
• Fix dielectric energy of zero for systems without valence electrons by @godotalgorithm in https://github.com/openmopac/mopac/pull/237
• Ignore single-character labels when printing H bonds by @godotalgorithm in https://github.com/openmopac/mopac/pull/238
• Change license from LGPL to Apache by @godotalgorithm in https://github.com/openmopac/mopac/pull/243
• API cleanup by @godotalgorithm in https://github.com/openmopac/mopac/pull/246
• Initialize the convergence flag in LOCATE-TS by @godotalgorithm in https://github.com/openmopac/mopac/pull/247
• Print thread count for all calculations if OpenMP is available by @godotalgorithm in https://github.com/openmopac/mopac/pull/248
• Fix LOCATE-TS convergence criterion by @godotalgorithm in https://github.com/openmopac/mopac/pull/249
• MDI enhancements by @godotalgorithm in https://github.com/openmopac/mopac/pull/250
• Remove unnecessary options from open commands by @godotalgorithm in https://github.com/openmopac/mopac/pull/251
• Enhance MDI portability by @godotalgorithm in https://github.com/openmopac/mopac/pull/252
• Add CMake option for using C malloc/free in API by @godotalgorithm in https://github.com/openmopac/mopac/pull/253
• Bump to version 23.1 by @godotalgorithm in https://github.com/openmopac/mopac/pull/254

Full Changelog: https://github.com/openmopac/mopac/compare/v23.0.3...v23.1.0

- Fortran
Published by godotalgorithm about 1 year ago

mopac - MOPAC version 23.0.3

This is another rapid-response patch for a bug in the new API. The latest bug caused diskless API calls to fail silently for molecules with exactly 4 atoms.

- Fortran
Published by godotalgorithm about 1 year ago

mopac - MOPAC version 23.0.2

This is a patch to remove a stray file that was being erroneously generated by calls to the diskless API, thus interfering with its strict "diskless" status.

- Fortran
Published by godotalgorithm over 1 year ago

mopac - MOPAC version 23.0.1

This is a patch release addressing some problems with the new API including packaging adjustments and fixing bugs associated with calls to run_mopac_from_input when mixed with other API calls.

- Fortran
Published by godotalgorithm over 1 year ago

mopac - 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 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

- Fortran
Published by godotalgorithm over 1 year ago

mopac - 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 https://github.com/openmopac/mopac/pull/184
• Fix translation vector summation cutoffs by @godotalgorithm in https://github.com/openmopac/mopac/pull/186
• Fix symmetry operations in BZ by @godotalgorithm in https://github.com/openmopac/mopac/pull/191
• Intel compiler updates for BZ by @godotalgorithm in https://github.com/openmopac/mopac/pull/192
• Fix BZ symmetry bug (again) by @godotalgorithm in https://github.com/openmopac/mopac/pull/193
• Fix input reading bug in SADDLE feature by @godotalgorithm in https://github.com/openmopac/mopac/pull/194

Full Changelog: https://github.com/openmopac/mopac/compare/v22.1.0...v22.1.1

- Fortran
Published by godotalgorithm about 2 years ago

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

New Contributors

• @nbehrnd made their first contribution in https://github.com/openmopac/mopac/pull/172

Full Changelog: https://github.com/openmopac/mopac/compare/v22.0.6...v22.1.0

- Fortran
Published by godotalgorithm over 2 years ago

mopac - 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 https://github.com/openmopac/mopac/pull/136
• adding changes to cosmo by @QuChem in https://github.com/openmopac/mopac/pull/137

New Contributors

• @QuChem made their first contribution in https://github.com/openmopac/mopac/pull/137

Full Changelog: https://github.com/openmopac/mopac/compare/v22.0.5...v22.0.6

- Fortran
Published by godotalgorithm about 3 years ago

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

New Contributors

• @paulsaxe made their first contribution in https://github.com/openmopac/mopac/pull/114
• @ntBre made their first contribution in https://github.com/openmopac/mopac/pull/125

Full Changelog: https://github.com/openmopac/mopac/compare/v22.0.4...v22.0.5

- Fortran
Published by godotalgorithm over 3 years ago

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

Full Changelog: https://github.com/openmopac/mopac/compare/v22.0.3...v22.0.4

- Fortran
Published by godotalgorithm over 3 years ago

mopac - 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 https://github.com/openmopac/mopac/pull/63
• Fix MOZYME density matrix indexing & reference timer in to_screen by @godotalgorithm in https://github.com/openmopac/mopac/pull/69
• Remove test dependencies & finish cleaning up redundant testing code by @godotalgorithm in https://github.com/openmopac/mopac/pull/70
• Fix erratic printing of GRADIENT NORM by @godotalgorithm in https://github.com/openmopac/mopac/pull/71
• Align OpenMP linking w/ BLAS by @godotalgorithm in https://github.com/openmopac/mopac/pull/74
• Ignore 'GRADIENT NORM' output in tests by @godotalgorithm in https://github.com/openmopac/mopac/pull/75

New Contributors

• @awvwgk made their first contribution in https://github.com/openmopac/mopac/pull/63

Full Changelog: https://github.com/openmopac/mopac/compare/v22.0.2...v22.0.3

- Fortran
Published by godotalgorithm over 3 years ago

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

Full Changelog: https://github.com/openmopac/mopac/compare/v22.0.1...v22.0.2

- Fortran
Published by godotalgorithm over 3 years ago

mopac - 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.

- Fortran
Published by godotalgorithm almost 4 years ago

mopac - 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.

- Fortran
Published by godotalgorithm almost 4 years ago