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GROMACS
GROMACS
Merge requests
Open
0
Merged
47
Closed
2
All
49
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Updated date
Change default Ewald kernel to tabulated on NVIDIA CC 7.0
!987
· created
Jan 18, 2021
by
Szilárd Páll
2021
release-2021
CUDA
GPU acceleration
Merged
35
Approved
updated
May 10, 2023
Simplify, fix, and test setting of current lambda values
!245
· created
Jun 02, 2020
by
Christian Blau
2021
master
Merged
29
Approved
updated
Nov 17, 2021
Resolve "Description on how lambda arrays for different types of coupling work is not immediately clear from manual"
!244
· created
Jun 02, 2020
by
Christian Blau
2021
release-2021
Merged
12
Approved
updated
Nov 17, 2021
Deprecate functionality in version 2021
!938
· created
Dec 14, 2020
by
Mark Abraham
2021
release-2021
Merged
3
Approved
updated
Feb 05, 2021
GROMACS 2021 release
!1004
· created
Jan 22, 2021
by
Paul Bauer
2021
release-2021
Release
Blocker
Merged
10
Approved
updated
Jan 28, 2021
Fix NB-LIB copyright
!1027
· created
Jan 28, 2021
by
Paul Bauer
2021
release-2021
Merged
Approved
updated
Jan 28, 2021
Fix formatting in random/seed.cpp
!1026
· created
Jan 28, 2021
by
Paul Bauer
2021
release-2021
Merged
1
Approved
updated
Jan 28, 2021
Reintroduce CI test config documentation
!947
· created
Dec 21, 2020
by
Andrey Alekseenko
2021
release-2021
Design discussion
testing
Merged
38
Approved
updated
Jan 28, 2021
Test python 3.9.1
!1020
· created
Jan 27, 2021
by
Mark Abraham
2021
release-2021
python
Merged
2
Approved
updated
Jan 27, 2021
Use ctest better for running NB-LIB sample code as a test
!1013
· created
Jan 25, 2021
by
Mark Abraham
2021
release-2021
nblib
sample-scripts
Merged
2
Approved
updated
Jan 26, 2021
Avoid installing sample code by default
!1014
· created
Jan 25, 2021
by
Mark Abraham
2021
release-2021
nblib
packaging
Merged
1
Approved
updated
Jan 26, 2021
Improve gmx msd logging
!1011
· created
Jan 25, 2021
by
Mark Abraham
2021
release-2021
Merged
1
Approved
updated
Jan 25, 2021
Update Dockerfiles for gmxapi Python environment.
!1008
· created
Jan 24, 2021
by
M. Eric Irrgang
2021
release-2021
build system
gmxapi
Merged
4
Approved
updated
Jan 24, 2021
Finalize gmxapi Python package version 0.2.
!1007
· created
Jan 24, 2021
by
M. Eric Irrgang
2021
release-2021
gmxapi
Python
Merged
Approved
updated
Jan 24, 2021
Disable CUDA textures on NVIDIA Volta
!989
· created
Jan 18, 2021
by
Szilárd Páll
2021
release-2021
CUDA
GPU acceleration
Merged
14
Approved
updated
Jan 22, 2021
Handle by-default de-protonation of GLUH and ASPH more smoothly
!1001
· created
Jan 20, 2021
by
Mark Abraham
2021
release-2021
Bug
grompp
preprocessing
Merged
5
Approved
updated
Jan 21, 2021
Suggest workaround for mdrun -cpi -deffnm with pull code
!1000
· created
Jan 20, 2021
by
Mark Abraham
2021
release-2021
Bug
Status
Accepted
mdrun
Merged
3
Approved
updated
Jan 21, 2021
Fix TPR handling for older versions.
!988
· created
Jan 18, 2021
by
Paul Bauer
2021
release-2021
Bug
Release
Blocker
Merged
16
Approved
updated
Jan 20, 2021
Use correct python interpreter cmake check
!997
· created
Jan 20, 2021
by
Paul Bauer
2021
release-2021
Bug
Release
Blocker
Merged
11
Approved
updated
Jan 20, 2021
Fix checksumming code
!970
· created
Jan 07, 2021
by
Paul Bauer
2021
release-2021
Bug
Release
Blocker
Merged
17
Approved
updated
Jan 20, 2021
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