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GROMACS
GROMACS
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Created date
Add assertions on proper device is active for the requested stream in CUDA
!864
· created
Nov 18, 2020
by
Artem Zhmurov
master
CUDA
GPU acceleration
37
updated
Aug 26, 2021
[WIP] Add data type size asserts in the nbnxm OpenCL module
!1002
· created
Jan 20, 2021
by
Szilárd Páll
master
Feedback wanted
GPU acceleration
OpenCL
Status
Stale
9
updated
Dec 15, 2023
Make MDAtoms a proper class
!1302
· created
Mar 19, 2021
by
Paul Bauer
master
68
updated
May 19, 2022
Parallel data analysis handles
!1352
· created
Mar 26, 2021
by
Kevin Boyd
1
0 of 3 Approvals
updated
May 04, 2023
Refactor dev flags for CUDA-aware GPU features
!1417
· created
Apr 13, 2021
by
Mark Abraham
master
35
1
updated
Sep 04, 2021
Add vector of vectors to t_state
!1423
· created
Apr 15, 2021
by
Berk Hess
155
0 of 3 Approvals
updated
May 08, 2023
openmp multithreading for position restraints
!1432
· created
Apr 17, 2021
by
Kevin Boyd
master
Status
Stale
24
updated
Dec 15, 2023
Introduce simulated tempering for modular simulator
!1797
· created
Jul 02, 2021
by
Pascal Merz
Modular Simulator
Status
Stale
5
0 of 3 Approvals
updated
Dec 15, 2023
De-duplicated pipelining code
!2044
· created
Oct 15, 2021
by
Mark Abraham
master
Status
Stale
40
updated
Dec 15, 2023
Draft: Fix ekinstate leaks
!2333
· created
Dec 15, 2021
by
Mark Abraham
4
0 of 3 Approvals
updated
Jun 21, 2022
Improvements for AWH command-line tool
!2361
· created
Jan 03, 2022
by
Dmitry Morozov
AWH
90
2 of 3 Approvals
updated
Mar 28, 2024
RFC: Improve formatting of dev flag messages
!2391
· created
Jan 19, 2022
by
Szilárd Páll
release-2022
23
0 of 3 Approvals
updated
Jan 30, 2022
Draft: Don't ignore pinning failures when this was requested
!2393
· created
Jan 20, 2022
by
Szilárd Páll
release-2022
Status::MR
Needs discussion
mdrun
performance
38
0 of 3 Approvals
updated
Feb 15, 2022
Draft: Fix file handling for admin scripts
!2552
· created
Feb 23, 2022
by
Paul Bauer
release-2022
3
1 of 3 Approvals
updated
Feb 24, 2022
Draft: [RFC] Initial commit for energyanalysis
!2568
· created
Feb 28, 2022
by
Paul Bauer
2023.devcycle1
analysis tools
3
0 of 3 Approvals
updated
May 25, 2022
Add replacement for t_residue datastructure
!2576
· created
Mar 03, 2022
by
Paul Bauer
2023.devcycle1
Task
core library
51
0 of 3 Approvals
updated
Jul 04, 2022
Add replacement for t_atoms datastructures.
!2577
· created
Mar 03, 2022
by
Paul Bauer
2023.devcycle1
Task
core library
3
0 of 3 Approvals
updated
Jun 23, 2022
Draft: Implemented weight factor expression
!2609
· created
Mar 29, 2022
by
Vedran Miletić
Feature
2
0 of 3 Approvals
updated
Jul 14, 2023
Draft: Infrastructure to modify charges during a simulation with a lambda parameter
!2675
· created
Apr 26, 2022
by
Christian Blau
2023.devcycle2
Feature
+2
44
0 of 3 Approvals
updated
Jul 25, 2023
Add support for reading multiple input trajectory files
!2693
· created
May 10, 2022
by
Paul Bauer
2023.devcycle2
43
2 of 3 Approvals
updated
Sep 05, 2022
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