Hello community, here is the log from the commit of package gromacs for openSUSE:Factory checked in at 2018-11-13 17:02:47 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/gromacs (Old) and /work/SRC/openSUSE:Factory/.gromacs.new (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "gromacs" Tue Nov 13 17:02:47 2018 rev:41 rq:648638 version:2018.4 Changes: -------- --- /work/SRC/openSUSE:Factory/gromacs/gromacs.changes 2018-07-31 15:57:04.787310602 +0200 +++ /work/SRC/openSUSE:Factory/.gromacs.new/gromacs.changes 2018-11-13 17:13:00.282630762 +0100 @@ -1,0 +2,45 @@ +Tue Nov 13 01:10:07 UTC 2018 - Christoph Junghans <[email protected]> + +- version bump to 2018.4 details here: + http://manual.gromacs.org/documentation/2018.4/release-notes/2018/2018.4.html + Highlights: + - Correct PME forces with free energy without perturbed charges/LJ + - Add constraint contribution to foreign Hamiltonian differences + - Add mass contribution to foreign Hamiltonian differences + - Work around bugs with expanded ensemble runs + - Checkpoint continuations require suitable .tpr files + - Fix mindist output file checks + - Fix gmx helix segmentation faults + - Fix bug in entropy calculation in gmx anaeig + - Fixed an issue where the log file could sometimes report an incorrect initial dynamic load balancing state + - Fix Bromine parameters in amber forcefield files + - Made normal-mode analysis work for more than one molecule + - Disallow rerun using same filename as output file + - Fix issue when building GROMACS without TNG + +------------------------------------------------------------------- +Wed Nov 7 16:16:25 UTC 2018 - Christoph Junghans <[email protected]> + +- version bump to 2018.3 details here: + http://manual.gromacs.org/documentation/2018.3/release-notes/2018/2018.3.html + Highlights: + - Multi-domain GPU runs can no longer miss pair interactions + - Fix Conjugate Gradient assertion failure at end of minimization + - Multi-domain Conjugate Gradient minimimization no longer segfaults. + - Fix pairlist buffer with Brownian Dynamics + - Avoid “atom moved to far” errors + - grompp now checks that pull groups are not close to half the box size + - Fixed segmentation fault in mdrun with QM/MM ONIOM scheme + - Fixed syntax error in make_gromos_rtp.py + - Fix gmx solvate topology updating + - Fix bfactor output error caused by fix for Issue 2511 + - Made sure that gmx rms can skip values + - Fix trjconv when not providing structure file + - Fix enforced rotation energy output + - Fix nvcc host compiler check triggering + - Report up to date hwloc version information + - Disable single compilation unit with CUDA 9.0 + - Avoid aborting mdrun when GPU sanity check detects errors + - Improve OpenCL kernel performance on AMD Vega GPUs + +------------------------------------------------------------------- @@ -5 +50 @@ - http://manual.gromacs.org/documentation/2018.1/release-notes/2018/2018.2.html + http://manual.gromacs.org/documentation/2018.2/release-notes/2018/2018.2.html Old: ---- gromacs-2018.2.tar.gz manual-2018.2.pdf regressiontests-2018.2.tar.gz New: ---- gromacs-2018.4.tar.gz manual-2018.4.pdf regressiontests-2018.4.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ gromacs.spec ++++++ --- /var/tmp/diff_new_pack.QDrKHG/_old 2018-11-13 17:14:30.766511937 +0100 +++ /var/tmp/diff_new_pack.QDrKHG/_new 2018-11-13 17:14:30.766511937 +0100 @@ -18,7 +18,7 @@ Name: gromacs -Version: 2018.2 +Version: 2018.4 Release: 0 Summary: Molecular Dynamics Package License: GPL-2.0-or-later @@ -136,6 +136,9 @@ # gromacs' cmake has too much rpath auto-magic, just # force to skip it (CMAKE_SKIP_RPATH=1) and use # LD_LIBRARY_PATH for checks below + +# regression are currently broken on i686, https://redmine.gromacs.org/issues/2584 +# and cannot be used with GMX_BUILD_MDRUN_ONLY=ON %{cmake} \ -DCMAKE_INSTALL_PREFIX=%{_prefix} \ -DCMAKE_VERBOSE_MAKEFILE=TRUE \ @@ -151,7 +154,9 @@ %endif -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ +%ifnarch i586 -DREGRESSIONTEST_PATH="$PWD/../../regressiontests-%{version}" \ +%endif -DGMX_LIB_INSTALL_DIR=%{_lib} ../../ make %{?_smp_mflags} @@ -174,7 +179,6 @@ %endif -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ - -DREGRESSIONTEST_PATH="$PWD/../../regressiontests-%{version}" \ -DGMX_LIB_INSTALL_DIR=%{_lib} ../../ make %{?_smp_mflags} ++++++ gromacs-2018.2.tar.gz -> gromacs-2018.4.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/gromacs-2018.2.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new/gromacs-2018.4.tar.gz differ: char 5, line 1 ++++++ manual-2018.2.pdf -> manual-2018.4.pdf ++++++ (binary differes) ++++++ regressiontests-2018.2.tar.gz -> regressiontests-2018.4.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/regressiontests-2018.2.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new/regressiontests-2018.4.tar.gz differ: char 18, line 1
