openmolcas (22.10-1) unstable; urgency=medium * New upstream release. * debian/patches/mkl_library_dir.patch: Refreshed. * debian/patches/pymolcas_default_directories.patch: Likewise. * debian/patches/install_locations.patch: Likewise. * debian/patches/linux_platform_support.patch: Likewise. * debian/patches/libxc_hardcode_includedir.patch: Likewise. * debian/patches/python_interpreter.patch: Likewise. * debian/patches/fix_libxc_interface.patch: Removed, no longer needed. -- Michael Banck Sat, 07 Jan 2023 19:23:59 +0100 openmolcas (22.02-6) unstable; urgency=medium * debian/rules (FFLAGS): Replaced -fno-expensive-optimizations with -ffp-contract=off (Closes: #1005202). -- Michael Banck Sat, 11 Jun 2022 18:41:44 +0200 openmolcas (22.02-5) unstable; urgency=medium * debian/control (Build-Depends): Added libhdf5-dev. * debian/rules (dh_override_auto_configure): Enable HDF5 support (Closes: #1012591). * debian/tests/testsuite.sh: Add HDF5 test. -- Michael Banck Fri, 10 Jun 2022 21:43:08 +0200 openmolcas (22.02-4) unstable; urgency=medium * Reupload, the last upload accidently disabled the fix_libxc_interface.patch patch. -- Michael Banck Mon, 04 Apr 2022 18:29:38 +0200 openmolcas (22.02-3) unstable; urgency=medium [ Dan Bungert ] * debian/tests/testsuite.sh: Apply merge request #1 (Closes: #988161). + Fix for when the parent directory can't be written to - use a tempdir instead, and clean it up when we're done. + Fix basename usage - it can't be handed multiple files at a time, so call it once per loop. This can occur if there were multiple test failures. -- Michael Banck Sun, 03 Apr 2022 13:38:36 +0200 openmolcas (22.02-2) unstable; urgency=medium * debian/control (Depends): Added python3-lxml (for pymolcas verify). * debian/rules (override_dh_auto_configure): Set LINALG to "Manual" and replace OPENBLASROOT with LINALG_LIBRARIES. * debian/patches/openblas_hardcode_includedir.patch: Removed, no longer needed. * debian/openmolcas.install: Add help_func. * debian/patches/python_interpreter.patch: New patch, partially reverts upstream commit 523c2ef so that pymolcas shebang line does encode the python version. * debian/patches/fix_libxc_interface.patch: New patch, avoids an assertion error when OpenMolcas is linked against a system libxc library with assertions on. -- Michael Banck Fri, 01 Apr 2022 18:37:53 +0200 openmolcas (22.02-1) unstable; urgency=medium * New upstream release. * debian/patches/mkl_library_dir.patch: Refreshed. * debian/patches/install_locations.patch: Likewise. * debian/patches/openblas_hardcode_includedir.patch: Likewise. * debian/patches/linux_platform_support.patch: Likewise. * debian/control (Build-Depends): Added libxc-dev. * debian/patches/libxc_hardcode_includedir.patch: New patch, fix the cmake libxc detection to look in the multiarch library directory. * debian/rules (override_dh_auto_configure): Add EXTERNAL_LIBXC define, set to the multiarch library directory. -- Michael Banck Sat, 12 Mar 2022 20:15:47 +0100 openmolcas (21.10-1) unstable; urgency=medium * New upstream release. * debian/patches/mkl_library_dir.patch: Refreshed. * debian/patches/pymolcas_default_directories.patch: Likewise. * debian/patches/install_locations.patch: Likewise. * debian/patches/openblas_hardcode_includedir.patch: Likewise. * debian/patches/linux_platform_support.patch: Likewise. * debian/patches/verify_default_directories.patch: Rewritten. * debian/openmolcas.install: Remove .plx files, they are no longer present. * debian/rules (override_dh_auto_build): Target removed, no longer needed. * debian/rules (override_dh_auto_install): No longer install pymolcas_, file no longer exists. -- Michael Banck Mon, 03 Jan 2022 00:48:27 +0100 openmolcas (20.10-2) unstable; urgency=medium * debian/rules (FFLAGS): New environment variable, add -fno-expensive-optimizations to the default Fortran flags. -- Michael Banck Sat, 02 Jan 2021 00:52:15 +0100 openmolcas (20.10-1) unstable; urgency=medium * New upstream release. * debian/patches/mkl_library_dir.patch: Refreshed. * debian/patches/pymolcas_default_directories.patch: Likewise. * debian/patches/verify_default_directories.patch: Likewise. * debian/patches/install_locations.patch: Likewise. * debian/patches/openblas_hardcode_includedir.patch: Likewise. * debian/patches/linux_platform_support.patch: Likewise. * debian/patches/cisandbox_compilation_fixes.patch: Removed, no longer needed. * debian/patches/fix_doc_build.patch: Likewise. -- Michael Banck Fri, 01 Jan 2021 16:40:25 +0100 openmolcas (19.11-5) unstable; urgency=medium * Reuploading from the git repository, the 19.11-4 source package in the Debian archive has additional changes which makes it FTFBS, Closes: #960820. -- Michael Banck Mon, 18 May 2020 22:01:21 +0200 openmolcas (19.11-4) unstable; urgency=medium * debian/tests/testsuite.sh: Include test 001, as it failed on the arm64 debci builder. -- Michael Banck Fri, 06 Mar 2020 13:19:44 +0100 openmolcas (19.11-3) unstable; urgency=medium * debian/tests/testsuite.sh: Dump output/error files if test cases fail. * debian/openmolcas.install: Install the following additional pymolcas scripts: find_sources, have_feature, help_basis, help_doc, modulenames.plx, updatetest.plx and version. * debian/tests/testsuite.sh: Only run a small subset of tests. -- Michael Banck Thu, 05 Mar 2020 22:55:06 +0100 openmolcas (19.11-2) unstable; urgency=medium * debian/control (Description): Add main capabilities. * debian/patches/linux_platform_support.patch: New patch, sets PLATFORM to Linux independent of CPU type. -- Michael Banck Wed, 04 Mar 2020 10:02:44 +0100 openmolcas (19.11-1) unstable; urgency=medium * Initial release. -- Michael Banck Thu, 26 Dec 2019 20:57:17 +0100