gromacs-openmpi-2022.4-bp155.1.5

- Update to 2022.4
  * Bugfix release, see
    https://manual.gromacs.org/current/release-notes/2022/2022.4.html
- Drop ustream relax_test_tolerance.patch

- Exclude MPI flavor on 32 bit architectures, as MPI communication
  does not work correctly.

- Fix aarch64 build on 15.x, add relax_test_tolerance.patch
- Relax memory and disk constraints

- Use system muparser package, drop libmuparser2 subpackage
- Use system zlib
- Remove bogus/broken library package obsoletes and provides
- Build openmpi version in separate _multibuild

- Update to 2022.3
  * Bugfix release, see
    https://manual.gromacs.org/current/release-notes/2022/2022.3.html
- Update to 2022.2
  * Bugfix release, see
    https://manual.gromacs.org/current/release-notes/2022/2022.2.html
- Update to 2022.1
  * Highlights:
  - Free-energy kernels are accelerated using SIMD, which make
    free-energy calculations up to three times as fast when using GPUs
  - A new formulation of the soft-cored non-bonded interactions for
    free-energy calculations allows for a finer control of the alchemical
    transformation pathways
  - New transformation pull coordinate allows arbitrary mathematical
    transformations of one of more other pull coordinates
  - New interface for multi-scale Quantum Mechanics / Molecular
    Mechanics (QM/MM) simulations with the CP2K quantum chemistry package,
    supporting periodic boundary conditions.
  - grompp performance improvements
  - Cool quotes music playlist
  - Additional features were ported to modular simulator
  - Added AMD GPU support with SYCL via hipSYCL
  - More GPU offload features supported with SYCL (PME, GPU update).
  - Improved parallelization with GPU-accelerated runs using CUDA and
    extended GPU direct communication to support multi-node simulation
    using CUDA-aware MPI.
  * See https://manual.gromacs.org/current/release-notes/2022/2022.1.html
- split off libmuparser2 into separate package

- devel package requires binaries as well

- 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"

- Update license to "LGPL-2.1-or-later AND Apache-2.0 AND BSD-3-Clause"

- Tag build with "openSUSE" for easier debugging by upstream

- Use openmpi macros to always build with the default openmpi version.

- Enabled legacy api needed for votca-csg

- Update to version 2021.2:
  * Fixes where mdrun could behave incorrectly.
  * Removed a potential race condition with GPU update (issue
    4024).
  * Avoided issues with global reduction observed with md-vv
    (issue 4031).
  * Prohibited SETTLE interactions for atoms with perturbed masses
    (issue 3959).
  * Rerun now writes pull output correctly (issue 4043).
  * Fixes for ``gmx`` tools.
  * Fix incorrect behaviour with single residue chains in pdb2gmx
    (issue 4029).
  * Fix grompp check for position restraints with absolute
    reference (issue 3996).
  * Fix error when using VMD plugin (issue 3055).
  * Fix file permissions with ``gmx solvate`` and ``gmx genion``
    (issue 4040).
  * Fixes that affect portability.
  * Support for Intel oneAPI compiler 2021.2.
  * Fixed compiler infinity math and MKL flags.
  * Fix Apple OpenCL build (issue 4008).
  * Fixed compilation issue with GCC 11 (issue 4039).
  * Fix bond type in GROMOS force fields (issue 3995).
  * Allow PME on CPU in runs with domain decomposition and GPU
    update (issue 4035).
- 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.

- Increase default disk size from 3 to 6GB in _constraints file

- - 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

- 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

- 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

- version bump to 2019.2 details here:
  http://manual.gromacs.org/documentation/2019.2/release-notes/2019/2019.2.html
  Hightlights:
  - Fix L-BGFS minimizer
  - Disallow pull geometry direction-periodic with AWH
  - Fixed mdrun -nsteps option
  - gmx cluster -clndx indices now correct
  - gmx editconf -f in.pdb -o out.pdb again preserves chain IDs
  - Tools again accept .tpr files as input
  - Fix segmentation fault when preparing simulated annealing inputs
  - Fix error in AVX 512 detection code
  - Added warning with the use of GROMOS force fields
  - Prevented internal build of FFTW with clang and AVX-512 SIMD
  - Updated performance guide for recent Intel processors with AVX512 instruction support

- add fdupes

- version bump to 2019.1 details here:
  http://manual.gromacs.org/documentation/2019.1/release-notes/2019/2019.1.html
  Hightlights:
  - Fix error with 2D/3D dynamic load balancing
  - Fix incorrect LJ repulsion force switching on GPUs
  - Fix segmentation fault in mdrun with domain decomposition
  - Fix segmentation fault with energy minimization with the group scheme
  - Correct free-energy Delta H output with mass lambda’s
  - Prevent mdrun -rerun from writing incorrect free-energy output
  - Fix possible division by zero in enforced-rotation code
  - Fix trjconv -ndec
  - Fix using index file groups when .tpr file not supplied
  - Fix tune_pme
  - Fixes that affect portability
  - Explicitly require 64-bit platforms for OpenCL

- 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

- 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

- version bump to 2018.2 details here:
  http://manual.gromacs.org/documentation/2018.2/release-notes/2018/2018.2.html
  Highlights:
  - Prevented OpenCL timing memory leak
  - Fixed MPI error after constraint failure during energy minimization
  - Fixed moving frozen atoms with constraints
  - Fixed COM removal moving frozen atoms

- version bump to 2018.1 details here:
  http://manual.gromacs.org/documentation/2018.1/release-notes/2018/2018.1.html
  Highlights:
  - Fixed leap-frog integrator with Nose-Hoover T coupling and Parrinello-Rahman P coupling
  - Used SIMD bondeds without perturbed interactions
  - Fixed bonds whose displacement was zero
  - Fixed centre-of-mass motion removal on part of the system
  - Fixed multi-simulations with multiple ranks per simulation
  - Improved inter-simulation signalling implementation
  - Fixed FEP calculations with SHAKE
  - Fixed handling of mdp define statement assigning preprocessor values
  - Prevented log file energy average printing dividing by zero