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2019

21%

93 issues   (17 closed — 76 open)

Issues by
Bug

10/24
Feature

2/21
Task

5/48
Related issues
Bug #1880: PP-PME load balancing issue
Bug #1919: static linking issues cause by hwloc support
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 #2244: Test rerun with FEP
Bug #2293: libraries target naming in cmake
Bug #2404: Enabling floating point exceptions makes some tests fail
Bug #2416: TPI producing invalid results with nsteps too small
Bug #2417: Physical validation tests fail with default installation
Bug #2420: OpenCL implementation not doing device sanity checks
Bug #2430: gmx trjconv gets invalid pointer if tpr is not provided
Bug #2450: OpenCL runtime version check missing
Bug #2479: gmx_mtop c++ change exposing bugs in gmx trjconv
Bug #2493: Command line file passing no longer works for gmxana tools
Bug #2494: mdrun -noappend detects incorrect part
Bug #2507: MSAN error in TNG
Bug #2533: GROMACS fails to build with lmfit-7.0
Bug #2536: clFFT execution not timed in PME
Bug #2553: Incorrect COM velocity correction with frozen atoms
Bug #2571: clang-tidy cmake needs improvement
Bug #2577: pdb2gmx chainsep is broken
Bug #2598: Tools using read_next_x cannot read TNG files with sanitzers
Bug #2604: gmx msd appears broken in master
Feature #1054: implicit solvent parallelization
Feature #1347: future of tables
Feature #1665: improve free energy non-bonded kernel performance
Feature #1666: new approach for Verlet-scheme kernel generation
Feature #2034: Unit tests for bonded forces
Feature #2054: PME on GPU
Feature #2070: Physical validation testing
Feature #2072: target hardware description is silent about the result
Feature #2224: Proposed feature: conditional stop
Feature #2305: Switch to dynamic number of groups in .tpr file
Feature #2307: Implememnt the QM/MM functionality in GROMACS
Feature #2308: Implement QM/MM updates in GROMACS preprocessor
Feature #2309: Implement MiMiC QM/MM workflow in the GROMACS core
Feature #2310: Let mdrun dump coordinates with non-finite energy
Feature #2354: develop configuration file support for control of task layout
Feature #2426: Trajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA)
Feature #2451: Linear virtual sites with fixed distance
Feature #2510: Implement update groups
Feature #2545: Should grompp fix periodicity of input files?
Feature #2581: User interface for hybrid Monte Carlo
Feature #2615: Switch to Python3
Task #1043: Contrib policy
Task #1781: re-design benchmarking functionality
Task #1868: implement mdrun -rerun better, simplifying do_md
Task #1937: stop supporting changing CUDA host compiler
Task #1943: make sure releases are submitted early for Debian Experimental
Task #2059: Separate different types of data in t_state
Task #2122: Stop using where()
Task #2146: salvage documentation from old webpage
Task #2161: update the way testing matrices are specified
Task #2169: remove 'continuation' mdp option
Task #2183: GPU-accessed memory page-locking and page sizes
Task #2281: Represent data on regularly spaced N-dimensional grids.
Task #2304: Document and propose tracking mdrun heuristics
Task #2336: improve on relative tolerance tests for tabulated interaction
Task #2341: assess the state of building and using GROMACS on Windows
Task #2344: Agree on standards for different types of output and log files
Task #2353: improve on relative tolerance for constructing tables
Task #2355: update bundled googletest
Task #2367: construct pbc_simd less often
Task #2368: update implementation of gmx msd
Task #2391: TPI status
Task #2395: break up commrec
Task #2396: Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation
Task #2423: modernize constraints code
Task #2425: testing multisim with multiple ranks per simulation
Task #2438: bump OpenCL requirement to 1.2
Task #2453: PME OpenCL porting effort
Task #2454: OpenCL infrastructure improvements
Task #2475: make OpenCL 1st class-citizen in the build system
Task #2481: gmx check -m writes latex methods section, but has not been kept up to date
Task #2490: evaluate two-step communicators
Task #2492: implement force calculation via ForceProviders containing collections of IForceProvider
Task #2495: replace -noconfout with mdp option
Task #2498: OpenCL memory pinning/mapping
Task #2500: detect and allow linking external clFFT
Task #2501: Documentation section on log file contents
Task #2505: consider bumping cmake reqirement for GROMACS 2019
Task #2515: clFFT RocM compatibility problem
Task #2518: redesign task-assignment code for OpenCL
Task #2522: OpenCL context duplication
Task #2524: struct alignment/packing for OpenCL host & device code
Task #2527: Rename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL)
Task #2528: PME GPU tuning
Task #2530: consider using CUDA Driver API
Task #2537: Simplify PME solve reduction
Task #2539: Support hwloc 2.x.x
Task #2569: announce deprecations in GROMACS 2019
Task #2603: Add ability to properly check coordinate files during testing