biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ shortlog
commit
grep
author
committer
pickaxe
?
search:
re
summary
| shortlog |
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
alexxy/gromacs.git
2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
commit
|
commitdiff
|
tree
|
snapshot
2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
commit
|
commitdiff
|
tree
|
snapshot
2021-01-08
Gilles Gouaillardet
ARM_SVE: misc fixes
commit
|
commitdiff
|
tree
|
snapshot
2021-01-07
Paul Bauer
Add new GROMACS logo
commit
|
commitdiff
|
tree
|
snapshot
2021-01-07
Gilles Gouaillardet
arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...
commit
|
commitdiff
|
tree
|
snapshot
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
commit
|
commitdiff
|
tree
|
snapshot
2021-01-07
Paul Bauer
Write copyright output files as utf8
commit
|
commitdiff
|
tree
|
snapshot
2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
commit
|
commitdiff
|
tree
|
snapshot
2021-01-06
Christian Blau
GROMACS version 2020.5
commit
|
commitdiff
|
tree
|
snapshot
2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
commit
|
commitdiff
|
tree
|
snapshot
2021-01-05
Kevin Boyd
Fix broken random seed generation.
commit
|
commitdiff
|
tree
|
snapshot
2021-01-05
Kevin Boyd
Fix broken random seed generation.
commit
|
commitdiff
|
tree
|
snapshot
2021-01-05
Christian Blau
Fix copyright year
commit
|
commitdiff
|
tree
|
snapshot
2021-01-01
Michael Shirts
Expanded ensemble changes.
commit
|
commitdiff
|
tree
|
snapshot
2020-12-31
Szilárd Páll
Bump version post-release to rc2
commit
|
commitdiff
|
tree
|
snapshot
2020-12-30
Szilárd Páll
GROMACS 2021-rc1 release candidate
commit
|
commitdiff
|
tree
|
snapshot
2020-12-23
Mark Abraham
Deprecate .pdo file reading
commit
|
commitdiff
|
tree
|
snapshot
2020-12-18
Alan Gray
Stage bonded kernel atomics through shared memory
commit
|
commitdiff
|
tree
|
snapshot
2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
commit
|
commitdiff
|
tree
|
snapshot
2020-12-15
Mark Abraham
Update deprecation statuses
commit
|
commitdiff
|
tree
|
snapshot
2020-12-14
Paul Bauer
Fix pull group index handling
commit
|
commitdiff
|
tree
|
snapshot
2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
commit
|
commitdiff
|
tree
|
snapshot
2020-12-13
Simon Christ
Correct signs of lj and coulomb forces
commit
|
commitdiff
|
tree
|
snapshot
2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
commit
|
commitdiff
|
tree
|
snapshot
2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
commit
|
commitdiff
|
tree
|
snapshot
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
commit
|
commitdiff
|
tree
|
snapshot
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
commit
|
commitdiff
|
tree
|
snapshot
2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
commit
|
commitdiff
|
tree
|
snapshot
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
commit
|
commitdiff
|
tree
|
snapshot
2020-12-09
Pascal Merz
Fix and activate tests for kv-tree checkpoint functions
commit
|
commitdiff
|
tree
|
snapshot
2020-12-09
Pascal Merz
Fix dump of checkpoint files
commit
|
commitdiff
|
tree
|
snapshot
2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
commit
|
commitdiff
|
tree
|
snapshot
2020-12-05
Pascal Merz
Clarify checkpoint mismatch error, and enable in release
commit
|
commitdiff
|
tree
|
snapshot
2020-12-04
Pascal Merz
Relax simulator comparison tests
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Pascal Merz
Print energy conservation in modular simulator
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Paul Bauer
Third GROMACS 2021 beta release
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Pascal Merz
Separate simulator comparison tests
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Pascal Merz
Fix error when using simulator test with pre-defined...
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
commit
|
commitdiff
|
tree
|
snapshot
2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
commit
|
commitdiff
|
tree
|
snapshot
2020-11-30
Paul Bauer
Add tests for newer GCC versions
commit
|
commitdiff
|
tree
|
snapshot
2020-11-30
M. Eric Irrgang
Explicitly use xunit2 schema for pytest output.
commit
|
commitdiff
|
tree
|
snapshot
2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
commit
|
commitdiff
|
tree
|
snapshot
2020-11-29
Paul Bauer
Fix build on CentOS 7
commit
|
commitdiff
|
tree
|
snapshot
2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
commit
|
commitdiff
|
tree
|
snapshot
2020-11-26
Berk Hess
Fix pull fatal error message
commit
|
commitdiff
|
tree
|
snapshot
2020-11-25
Paul Bauer
Fix cyclecounters on x32
commit
|
commitdiff
|
tree
|
snapshot
2020-11-25
Paul Bauer
Fix error with links in docs
commit
|
commitdiff
|
tree
|
snapshot
2020-11-25
Gilles Gouaillardet
Fix frexp() for ARM SVE SIMD
commit
|
commitdiff
|
tree
|
snapshot
2020-11-24
Mark Abraham
Stop GoogleTest requiring ancient CMake minimum versions
commit
|
commitdiff
|
tree
|
snapshot
2020-11-24
Erik Lindahl
Fix frexp() for ARM neon SIMD.
commit
|
commitdiff
|
tree
|
snapshot
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-24
Paul Bauer
Fix gmx h2order -d option
commit
|
commitdiff
|
tree
|
snapshot
2020-11-24
Erik Lindahl
Make sure frexp() returns correct for argument 0.0
commit
|
commitdiff
|
tree
|
snapshot
2020-11-24
Artem Zhmurov
Improve handling of CUDA API errors
commit
|
commitdiff
|
tree
|
snapshot
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
commit
|
commitdiff
|
tree
|
snapshot
2020-11-23
Magnus Lundborg
Properly check if there are perturbed constraints or...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-23
Artem Zhmurov
Make corresponding device active before each TestDevice...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-23
M. Eric Irrgang
Look for the various possible names of the gromacs...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-23
Artem Zhmurov
Remove coolquote that sounds offensive without context
commit
|
commitdiff
|
tree
|
snapshot
2020-11-17
Joe Jordan
Remove some extraneous compiler flags from nblib
commit
|
commitdiff
|
tree
|
snapshot
2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
commit
|
commitdiff
|
tree
|
snapshot
2020-11-12
Paul Bauer
Fix thread mpi linking for mdrun only build
commit
|
commitdiff
|
tree
|
snapshot
2020-11-12
Paul Bauer
Restore correct dynamics linking behaviour
commit
|
commitdiff
|
tree
|
snapshot
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
commit
|
commitdiff
|
tree
|
snapshot
2020-11-11
Szilárd Páll
Fix gcc 9 "warning: ‘unused’ attribute ignored"
commit
|
commitdiff
|
tree
|
snapshot
2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
commit
|
commitdiff
|
tree
|
snapshot
2020-11-11
Paul Bauer
Second GROMACS 2021 beta release
commit
|
commitdiff
|
tree
|
snapshot
2020-11-11
Berk Hess
Update gmx msd documentation
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
kanduri
NBLIB: Fix build warning from uninitialized array
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
commit
|
commitdiff
|
tree
|
snapshot
2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Andrey Alekseenko
Add SYCL implementation of LeapFrogGpu
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Paul Bauer
Use images from GitLab docker repository
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Artem Zhmurov
Remove source file that is no longer in use
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Szilárd Páll
Fix cycle counting in StatePropagatorDataGpu
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Berk Hess
Move implementation to cpp file
commit
|
commitdiff
|
tree
|
snapshot
2020-11-09
Alan Gray
Use dynamically allocated unique pointers for GPU halo...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
commit
|
commitdiff
|
tree
|
snapshot
2020-11-06
Artem Zhmurov
Fix doxygen comments formattig in update.h
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Paul Bauer
Allow CUDA build tests to succeed without GPU
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Mark Abraham
Stop showing wrong README on GitHub front page
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Paul Bauer
Limit parallelism in Github CI
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Berk Hess
Disable MTS with SD integrator
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Magnus Lundborg
Set pbcatom_input in order to pass later checks
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Berk Hess
Copy position restraint parameters with MTS
commit
|
commitdiff
|
tree
|
snapshot
2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
commit
|
commitdiff
|
tree
|
snapshot
2020-11-04
Alan Gray
Allow GPU update without GPU DD
commit
|
commitdiff
|
tree
|
snapshot
2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
commit
|
commitdiff
|
tree
|
snapshot
2020-11-04
Mark Abraham
Remove logging from hardware detection
commit
|
commitdiff
|
tree
|
snapshot
2020-11-04
Joe Jordan
NBLIB listed forces API update
commit
|
commitdiff
|
tree
|
snapshot
2020-11-03
Alan Gray
Add more halo exchange unit test variations
commit
|
commitdiff
|
tree
|
snapshot
next