Revisions of gromacs
Atri Bhattacharya (badshah400)
accepted
request 973086
from
Jan Engelhardt (jengelh)
(revision 18)
- Trim boasting from package descriptions. - Trim descriptions in less important subpackages for length. - Resolve rpmlint reports: * "libgromacs4.x86_64: E: shlib-policy-name-error SONAME: libgmxapi.so.0, expected package suffix: 0" * "libgromacs4.x86_64: E: shlib-policy-name-error SONAME: libgromacs.so.6, expected package suffix: 6"
Matthias Mailänder (Mailaender)
accepted
request 935840
from
Max Lin (mlin7442)
(revision 17)
update license. while trying to update this package to Leap 15.4, legal declined the request since license isn't corrent, see sr#934077
Klaus Kämpf (kwk)
accepted
request 930679
from
Christoph Junghans (cjunghans)
(revision 16)
- Tag build with "openSUSE" for easier debugging by upstream
Christoph Junghans (cjunghans)
accepted
request 922501
from
Nicolas Morey-Chaisemartin (NMoreyChaisemartin)
(revision 15)
- Use openmpi macros to always build with the default openmpi version.
Christoph Junghans (cjunghans)
committed
(revision 14)
Christoph Junghans (cjunghans)
committed
(revision 13)
Klaus Kämpf (kwk)
accepted
request 921188
from
Christoph Junghans (cjunghans)
(revision 12)
As openmpi4 is now the default, build against openmpi4.
Christoph Junghans (cjunghans)
accepted
request 905726
from
Christoph Junghans (cjunghans)
(revision 11)
- Enabled legacy api needed for votca-csg
Christian Goll (mslacken)
accepted
request 902897
from
Atri Bhattacharya (badshah400)
(revision 10)
- Update to version 2021.2. - Turn SKIP_RPATH=OFF and SKIP_INSTALL_RPATH=ON instead; skipping rpath use entirely causes linking issues with tests, but we still want to disable rpaths for the installed libs of course. - Rename %{name}-bash to %{name}-bash-completion in keeping with naming convention followed by other packages. - Add lapack-devel to BuildRequires to use system versions of blas and lapack. - CMake 3.13 or higher is required; adapt BuildRequires accordingly. - Disable testing for i586: doesn't work with gmock. - Adapt to updated cmake options and drop no longer applicable ones.
buildservice-autocommit
accepted
request 822970
from
Christoph Junghans (cjunghans)
(revision 9)
baserev update by copy to link target
Christoph Junghans (cjunghans)
accepted
request 822950
from
michel_mno
(revision 8)
- Increase default disk size from 3 to 6GB in _constraints file
buildservice-autocommit
accepted
request 781240
from
Dirk Stoecker (dstoecker)
(revision 7)
baserev update by copy to link target
Dirk Stoecker (dstoecker)
accepted
request 780373
from
Christoph Junghans (cjunghans)
(revision 6)
- - version bump to 2019.6 details here: http://manual.gromacs.org/documentation/2019.6/release-notes/2019/2019.6.html Hightlights: - Actually fix PME forces with FE without perturbed q/LJ - Avoid overzealous program abort with orientation restraints - Calculate Coulomb and LJ reciprocal terms in rerun - Added check for inconsistent input of distance restraint labels in gmx disre. - Fix compiler errors with Intel compiler - Avoid cryptic GPU detection errors when devices are unavailable or out of memory
buildservice-autocommit
accepted
request 759039
from
Christoph Junghans (cjunghans)
(revision 5)
baserev update by copy to link target
Christoph Junghans (cjunghans)
accepted
request 759038
from
Christoph Junghans (cjunghans)
(revision 4)
- version bump to 2019.5 details here: http://manual.gromacs.org/documentation/2019.5/release-notes/2019/2019.5.html Hightlights: - Fix use of uninitialized data on PME only ranks - Fix out of range memory access with free-energy calculations - Fix error with intermolecular interactions and domain decomposition - Fix issues with AWH with pull-geometry ‘direction’ to be periodic - Remove assertion failure with AWH when not using the initial stage - Fix dihedral angle calculation near 180 degree boundary - Remove problematic output of gmx angle tool - Check that libhwloc headers and runtime match - Fix .gro file formatting with large boxes - Fix duplicate PDB CONECT record output
buildservice-autocommit
accepted
request 748954
from
Christoph Junghans (cjunghans)
(revision 3)
baserev update by copy to link target
Christoph Junghans (cjunghans)
accepted
request 748940
from
Christoph Junghans (cjunghans)
(revision 2)
- version bump to 2019.4 details here: http://manual.gromacs.org/documentation/2019.4/release-notes/2019/2019.4.html Hightlights: - Fix incorrect pressure when atoms in CMAP cross a box boundary - Fix incorrect LJ cut-off on GPU when rvdw < rcoulomb - Fix (unlikely) missing bonded forces with CUDA GPUs and domain decomposition - Fix incorrect reporting of final kinetic energy and temperature - Fix segmentation fault in grompp and mdrun with cosine COM pulling - Fix grompp not adding angle constraints between constraints - Fix gmx wham with angle and dihedral geometries - Fix bug in gmx xpm2ps - Fix bug in gmx anaeig - Fix issue with demux.pl script - Fixed writing of gro files with index groups - Made gmx make_ndx keep chain IDs - Fixes that affect portability
Christoph Junghans (cjunghans)
committed
(revision 1)
Displaying revisions 21 - 38 of 38