8000 Commits · Colvars/gromacs · GitHub

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Commits

Commits on Mar 26, 2025

Add FMM MdModule class
mumairsadiq
committed
Remove tools warning about change of parameters in GROMACS 5.0

Stoorx
authored and
acmnpv
committed

Commits on Mar 21, 2025

Documention potential shift with Ewald and PME

berkhess
authored and
mabraham
committed
Made TestHardwareEnvironment C++23 unique_ptr<> compatible

Vedran Miletić
authored and
acmnpv
committed
Move GPU state reinit alongside other reinit

mabraham
authored and
acmnpv
committed

Commits on Mar 20, 2025

Remove ExtraE support

mabraham
authored and
acmnpv
committed
Improve handling of PME GPU simulation box

mabraham
authored and
acmnpv
committed
Fix typos in bonded interactions documentation

ckutzne
authored and
pjohansson
committed

Commits on Mar 19, 2025

NVSHMEM init can fail and should do so as descriptively as possible
mabraham
committed

Commits on Mar 18, 2025

Remove leftover carriage returns from data files
Vedran Miletić
committed
Avoid gcc warning about strncpy in PLUMED

mabraham
authored and
acmnpv
committed
Rework NNPotModel class

lmuellender
authored and
acmnpv
committed

Commits on Mar 14, 2025

Add path overload for CommandLine::addOption

pjohansson
authored and
mabraham
committed

8000 Commits on Mar 13, 2025

Simplify code in VSite utilities

al42and
authored and
acmnpv
committed
Add MDModules status to the binary information

HubLot
authored and
acmnpv
committed
Make MD module docs introduction up to date

berkhess
authored and
al42and
committed
Rename the post-step PME GPU function

mabraham
authored and
berkhess
committed
Move haveDynamicBox to SimulationWorkload

mabraham
authored and
acmnpv
committed

Commits on Mar 12, 2025

Add helper class for testing analysis tools

pjohansson
authored and
acmnpv
committed
Merge branch release-2025 into main
acmnpv
committed
Add new quote

acmnpv
authored and
mabraham
committed
Prepare branch for 2025.2 point release

lmuellender
authored and
mabraham
committed

Commits on Mar 11, 2025

Add infrastructure for multi-rank tests with unique reference data

mabraham
authored and
acmnpv
committed
GROMACS 2025.1 release
lmuellender
committed
Avoid warnings with GCC before 12

mabraham
authored and
acmnpv
committed
Preparatory refactoring of test reference data handling

mabraham
authored and
acmnpv
committed
Grompp no longer suggests changing nstlist

mabraham
authored and
acmnpv
committed
Correct run time log message to recommend NEON over SVE for CPU builds with Neoverse-v2 hardware

aniabrown-nvidia
authored and
pszi1ard
committed
Respect more OpenMP library attempts to manage thread affinity

mabraham
authored and
acmnpv
committed
ci: Fix coverage artifact upload

al42and
authored and
mabraham
committed

Commits on Mar 10, 2025

Fixed cross-compile with MinGW GCC on Linux
Vedran Miletić
committed

Commits on Mar 8, 2025

Remove support for Intel Xeon Phi

mabraham
authored and
al42and
committed
H5md: Add openGroup function and unit tests for HDF5 group opening and closing

pjohansson
authored and
mabraham
committed

Commits on Mar 7, 2025

Fix segfault in NNPot with domain decomposition

lmuellender
authored and
acmnpv
committed
Fix conditional for buffer pinning in shellfc
acmnpv
committed

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