Project

General

Profile

2020

Due in about 14 months (01/01/2020)

Annual major release

2%

40 issues   (1 closed — 39 open)

Issues by
Bug

1/5
Feature

0/7
Task

0/28
Related issues
Bug #1977: warning: __WORDSIZE not defined
Bug #1985: CUDA build system refactoring awaiting review
Bug #2668: gmx anaeig entropy output are not consistent between runs
Bug #2728: Fix NB kernel picking
Bug #2767: grompp warns about md + FEP even for fully coupled states
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
Task #1587: improve the configurability of regression tests
Task #1781: re-design benchmarking functionality
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: improve TPI testing coverage
Task #2395: break up commrec
Task #2396: Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation
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: consider bumping 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 #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 #2766: Improve hardware option selection
Task #2770: change branch maintenance policy