Script 'mail_helper' called by obssrc Hello community, here is the log from the commit of package openmopac for openSUSE:Factory checked in at 2026-06-19 16:38:20 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/openmopac (Old) and /work/SRC/openSUSE:Factory/.openmopac.new.1956 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "openmopac" Fri Jun 19 16:38:20 2026 rev:3 rq:1360612 version:23.2.5 Changes: -------- --- /work/SRC/openSUSE:Factory/openmopac/openmopac.changes 2025-05-22 16:56:55.898069501 +0200 +++ /work/SRC/openSUSE:Factory/.openmopac.new.1956/openmopac.changes 2026-06-19 17:18:42.552576649 +0200 @@ -1,0 +2,66 @@ +Fri May 22 10:01:31 UTC 2026 - Martin Pluskal <[email protected]> + +- Update to version 23.2.5: + * Update README.md to fix Zenodo badge + * Version bump to 23.2.5 + * Avoid out-of-bounds copies in API wrapper for natom<0 + * Correctly initialize error handler in API calls + * Add API test for error handler recovery + * Add C++ compatibility to API header + * Update citation information & patch bump + * Fix example directory location in CMake packaging + * Increment patch level (23.2.3) + * Fix fragile command to get number of cores on Linux + * Update Mac GHA runner + * Update /examples/README.md (typo) + * Update /examples/README.md w/ further info + * Update README.md (clean-up & streamlining) + * Update README.md + * Add examples to repo and packaging + * Fix minor inconsistency in GRAD as a synonym for GRADIENTS + * Update patch version + * Fix RHF/UHF test reference data & remove case w/ SCF hysteresis + * Add RHF/UHF switch test for API + * Fix density matrix init in API, add support for RHF init of UHF + * Set RHF & UHF flags in API + * Update patch version + * Fix API dipole with frozen atoms + * Fix API PM6-D3H4 bug + * Fix API charge bug + * Add API test to detect charge & PM6-D3H4 bugs + * Change jsmol path to relative base URL + * Adjust format of error message + * Add time limit to MOZYME iter + * Add more suggestions to the SCF failure message + * Set no-convergence error flags for iter timeout + * Distinguish between PRECISE and PRECISION keywords + * Minor version bump to 23.2 + * Fix loop bounds when checking for lattice vectors in API + * Remove last defunct references to Java/JMol + * Fix powershell command + * Switch to powershell to get # of cores in Windows CI + * Suppress time limit in ITER for CYCLES & BIGCYCLES + * Check (relative) time limit in iter + * Synchronize density calculation in mullik w/ iter + * Add missing variable declarations in mullik + * Fix typo in mpcsyb arguments + * Avoid use of mpack in mixed MOPAC/MOZYME code paths (mullik) + * Fix d orbitals in overlap matrix & add UHF case to mullik + * Move population matrix from global pb to local popmat + * Remove (unreliable) UHF barrier for MULLIK + * Update references for 2 tests that failed (probing nonequilibrium C-C distances) + * Narrow correction region & increase polynomial degree of correction to 7 + * Regularize C-C correction, add derivative, & move to compfg + * Replace C-C step function correction with continuous correction + * Add QMMM support to MOZYME + * Update I parameters in PM6-ORG and remove out-of-model elements + * Adjust Intel installer CLI options + * Update Windows runner version + * Remove zero-electron barrier for gradients + * Install OpenBLAS through Ubuntu package manager + * Update linux GHA runner versions + * Clarify COSMO authorship + * Remove remaining unused COSMO arrays + * Remove cmat & ciint + +------------------------------------------------------------------- Old: ---- mopac-23.1.2.obscpio New: ---- mopac-23.2.5.obscpio ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ openmopac.spec ++++++ --- /var/tmp/diff_new_pack.XxYVUC/_old 2026-06-19 17:19:15.221700685 +0200 +++ /var/tmp/diff_new_pack.XxYVUC/_new 2026-06-19 17:19:15.249701649 +0200 @@ -17,7 +17,7 @@ %define libname libmopac2 Name: openmopac -Version: 23.1.2 +Version: 23.2.5 Release: 0 Summary: Molecular Orbital PACkage License: Apache-2.0 ++++++ _servicedata ++++++ --- /var/tmp/diff_new_pack.XxYVUC/_old 2026-06-19 17:19:15.645715274 +0200 +++ /var/tmp/diff_new_pack.XxYVUC/_new 2026-06-19 17:19:15.693716926 +0200 @@ -1,6 +1,6 @@ <servicedata> <service name="tar_scm"> <param name="url">https://github.com/openmopac/mopac.git</param> - <param name="changesrevision">f483a95fb9eed1e34275ec91847cb7d447dc2b38</param></service></servicedata> + <param name="changesrevision">052691223d19935a89f0fe18cd12301bd83e4201</param></service></servicedata> (No newline at EOF) ++++++ mopac-23.1.2.obscpio -> mopac-23.2.5.obscpio ++++++ ++++ 7429 lines of diff (skipped) ++++++ mopac.obsinfo ++++++ --- /var/tmp/diff_new_pack.XxYVUC/_old 2026-06-19 17:19:30.766235616 +0200 +++ /var/tmp/diff_new_pack.XxYVUC/_new 2026-06-19 17:19:30.778236029 +0200 @@ -1,5 +1,5 @@ name: mopac -version: 23.1.2 -mtime: 1741295690 -commit: f483a95fb9eed1e34275ec91847cb7d447dc2b38 +version: 23.2.5 +mtime: 1777828756 +commit: 052691223d19935a89f0fe18cd12301bd83e4201
