Releases: openmopac/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.
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.
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
Contributors
Assets 8
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
Contributors
Assets 8
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
Full Changelog: v22.0.6...v22.1.0
Contributors
Assets 8
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
Full Changelog: v22.0.5...v22.0.6
Contributors
Assets 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
Full Changelog: v22.0.4...v22.0.5
Contributors
Assets 6
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
Contributors
Assets 5
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
Full Changelog: v22.0.2...v22.0.3
Contributors
Assets 5
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