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2020

Due in about 12 months (01/01/2020)

Annual major release

9%

71 issues   (5 closed — 66 open)

Issues by
Bug

3/14
Feature

0/13
Task

2/44
Related issues
Bug #1977: warning: __WORDSIZE not defined
Bug #1985: CUDA build system refactoring awaiting review
Bug #2192: grompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off error
Bug #2390: GROMACS build system should check for valid nvcc flags before use
Bug #2480: pdb2gmx does not protonate correctly for united-atom Gromos
Bug #2553: Incorrect COM velocity correction with frozen atoms
Bug #2668: gmx anaeig entropy output are not consistent between runs
Bug #2722: gmxapi may over-manage RPATH
Bug #2728: Fix NB kernel picking
Bug #2734: regressiontests/kernel core dumps on ppc64le
Bug #2767: grompp warns about md + FEP even for fully coupled states
Bug #2798: Default mpi rank number fails when there are 16 cores and 3 gpus
Bug #2815: gmx msd -mol broken
Bug #2836: Travis-CI configuration file is broken and obstructive
Feature #1165: Multi-SIMD binaries
Feature #1975: grompp should warn if .mdp define does nothing
Feature #2054: PME on GPU
Feature #2070: Physical validation testing
Feature #2224: Proposed feature: conditional stop
Feature #2581: User interface for hybrid Monte Carlo
Feature #2615: Switch to Python3
Feature #2667: Suggested steps for calculating entropy in solution and binding
Feature #2710: Separate dvdl for each molecule (of couple-moltype) when running FEP
Feature #2715: Avoid requesting the user to recompile gromacs for Intel OpenCL support
Feature #2774: Refactor shell code into its own integrator
Feature #2806: SIMD algorithms for ARM SVE // nobnonded cluster and otheres
Feature #2816: Device-side update&constraits, buffer ops and multi-gpu comms
Task #1587: improve the configurability of regression tests
Task #1781: re-design benchmarking functionality
Task #1943: make sure releases are submitted early for Debian Experimental
Task #2059: Separate different types of data in t_state
Task #2169: remove 'continuation' mdp option
Task #2281: Represent data on regularly spaced N-dimensional grids.
Task #2353: improve on relative tolerance for constructing tables
Task #2391: re-enable TPI test
Task #2395: break up commrec
Task #2396: Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation
Task #2425: testing multisim with multiple ranks per simulation
Task #2453: PME OpenCL porting effort
Task #2475: make OpenCL 1st class-citizen in the build system
Task #2481: Update gmx report-methods to write more method information
Task #2495: replace -noconfout with mdp option
Task #2498: OpenCL memory pinning/mapping
Task #2505: increase cmake reqirement for GROMACS 2020
Task #2518: redesign task-assignment code for OpenCL
Task #2522: OpenCL context duplication
Task #2524: struct alignment/packing for OpenCL host & device code
Task #2537: Simplify PME solve reduction
Task #2654: make more symbols always defined
Task #2660: rework OpenCL nbnxn kernel constants
Task #2671: replace constants like M_PI
Task #2675: bonded CUDA offload task
Task #2686: add tests for gpu bonded interactions
Task #2697: improve FFT library flavor/version reporting
Task #2699: Test POWER9
Task #2706: Rework classic QM/MM interface
Task #2727: Move non-analysis functions out of gmxana
Task #2730: Add tests for gmx_genion
Task #2731: Add test support for modifiable inputs to command line tools
Task #2735: Allow gmx_genrestr to write correct position restraints for molecules after the first molecule
Task #2756: gmxapi integration testing
Task #2766: Improve hardware option selection
Task #2770: change branch maintenance policy
Task #2771: Size independent Hessian for normal mode analysis
Task #2773: improve GPU error handling and make such handling uniform across modules
Task #2795: Incorporate regressiontests into core gromacs
Task #2819: figure out latest clang + native CUDA that works on our hardware
Task #2822: Make nbnxn a module
Task #2831: Bump required version numbers of infrastructure for 2020
Task #2833: Update topology datastructures
Task #2834: C++ matrix classes