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
2018-11-07
Szilárd Páll
Ensure minimum exec width of the PME OpenCL kernels
commit
|
commitdiff
|
tree
|
snapshot
2018-11-07
Paul Bauer
Add global directory for simulation test inputs
commit
|
commitdiff
|
tree
|
snapshot
2018-11-06
Paul Bauer
Fix wrong branch for regressiontests
commit
|
commitdiff
|
tree
|
snapshot
2018-11-06
Paul Bauer
Prepare for beta3
commit
|
commitdiff
|
tree
|
snapshot
2018-11-06
Paul Bauer
GROMACS 2019 second beta release
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Mark Abraham
Remove source file with no content
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Paul Bauer
Fix non ascii characters in manual references
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Paul Bauer
Make QM/MM code always compile
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Alexey Shvetsov
Disable -Wno-missing-prototypes
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Paul Bauer
Give more info when trying to build manual
commit
|
commitdiff
|
tree
|
snapshot
2018-11-05
Paul Bauer
Fix formatting issue
commit
|
commitdiff
|
tree
|
snapshot
2018-11-02
Mark Abraham
Quiet unused variable warnings
commit
|
commitdiff
|
tree
|
snapshot
2018-11-01
Berk Hess
Fix broken update groups
commit
|
commitdiff
|
tree
|
snapshot
2018-11-01
M. Eric Irrgang
Fully define symbols in restraintpotential.h
commit
|
commitdiff
|
tree
|
snapshot
2018-11-01
M. Eric Irrgang
Add missing blame for restraint module files.
commit
|
commitdiff
|
tree
|
snapshot
2018-11-01
Mark Abraham
Disable ccache by default
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Berk Hess
Limit auto assignment of bondeds to GPUs
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Berk Hess
Pin important buffers in CUDA bondeds
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Jonathan Vincent
Add CUDA bonded kernels
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Berk Hess
Fix FP exception in energy reduction
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Berk Hess
Correct VV integrator nstcalcenergy use
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Berk Hess
Correct grompp nstexpanded/nstcalcenergy check
commit
|
commitdiff
|
tree
|
snapshot
2018-10-31
Paul Bauer
Add equation numbers in reference manual
commit
|
commitdiff
|
tree
|
snapshot
2018-10-30
Mark Abraham
Improve ccache implementation
commit
|
commitdiff
|
tree
|
snapshot
2018-10-30
Paul Bauer
Change Table of contents depth
commit
|
commitdiff
|
tree
|
snapshot
2018-10-30
Mark Abraham
Rename to GMX_OPENCL_NB_CLUSTER_SIZE
commit
|
commitdiff
|
tree
|
snapshot
2018-10-30
Mark Abraham
Updates to docs for OpenCL support
commit
|
commitdiff
|
tree
|
snapshot
2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
commit
|
commitdiff
|
tree
|
snapshot
2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
commit
|
commitdiff
|
tree
|
snapshot
2018-10-26
Paul Bauer
Fix link formatting in developer manual
commit
|
commitdiff
|
tree
|
snapshot
2018-10-26
Berk Hess
Add missing mass term to deltaH
commit
|
commitdiff
|
tree
|
snapshot
2018-10-26
Paul Bauer
Update user documentation overview
commit
|
commitdiff
|
tree
|
snapshot
2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
commit
|
commitdiff
|
tree
|
snapshot
2018-10-25
Paul Bauer
Change doc build without image conversion
commit
|
commitdiff
|
tree
|
snapshot
2018-10-24
Paul Bauer
Update QM gaussian interface
commit
|
commitdiff
|
tree
|
snapshot
2018-10-24
Paul Bauer
Fix MPI w/o MPI_IN_PLACE
commit
|
commitdiff
|
tree
|
snapshot
2018-10-23
Berk Hess
Add missing constraint term to deltaH
commit
|
commitdiff
|
tree
|
snapshot
2018-10-23
Joe Jordan
Properly attribute work and use correct dates for binar...
commit
|
commitdiff
|
tree
|
snapshot
2018-10-22
Paul Bauer
Prepare for beta 2
commit
|
commitdiff
|
tree
|
snapshot
2018-10-22
Paul Bauer
GROMACS 2019 first beta release
commit
|
commitdiff
|
tree
|
snapshot
2018-10-21
Berk Hess
Fix mdrun start/end time print
commit
|
commitdiff
|
tree
|
snapshot
2018-10-19
M. Eric Irrgang
Documentation bug in gmxapi/context.h
commit
|
commitdiff
|
tree
|
snapshot
2018-10-18
Paul Bauer
Remove unused files in docs/manual
commit
|
commitdiff
|
tree
|
snapshot
2018-10-18
Paul Bauer
Fix segmentation fault in gmx helix
commit
|
commitdiff
|
tree
|
snapshot
2018-10-18
Berk Hess
Add env.var. to disable update groups
commit
|
commitdiff
|
tree
|
snapshot
2018-10-16
Mark Abraham
Eliminated t_ifunc from t_interaction_function
commit
|
commitdiff
|
tree
|
snapshot
2018-10-16
Magnus Lundborg
Move gmx_ffparams_t to forcefieldparameters
commit
|
commitdiff
|
tree
|
snapshot
2018-10-16
Mark Abraham
Task assignment for bonded interactions on CUDA GPUs
commit
|
commitdiff
|
tree
|
snapshot
2018-10-16
Mark Abraham
Fix compiler issues
commit
|
commitdiff
|
tree
|
snapshot
2018-10-16
Mark Abraham
Removed support for NVIDIA CC 2.x devices (codename...
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
Mark Abraham
Improve robustness of end-to-end testing
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
M. Eric Irrgang
Release notes for restraint module and gmxapi.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
Mark Abraham
Create ExclusionBlocks
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
Mark Abraham
De-duplicating mdrun setup
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
M. Eric Irrgang
Ignore pyenv config file.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-15
M. Eric Irrgang
Preparation for de-duplicating mdrun setup
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
M. Eric Irrgang
Add some "to do"s for MDModules and Impl.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
Mark Abraham
Fix compiler warnings
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
M. Eric Irrgang
Resolve some linter warnings.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
Szilárd Páll
Fix more clang-6 warnings in CUDA code
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
M. Eric Irrgang
Test signaling facility through session resources.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
Szilárd Páll
Modernize OpenCL memory allocation flags
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
M. Eric Irrgang
Clean up gmxapi testsupport output.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
M. Eric Irrgang
gmxapi::UsageError
commit
|
commitdiff
|
tree
|
snapshot
2018-10-14
M. Eric Irrgang
Allow API access to simulation signals.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-13
Aleksei Iupinov
Add and enable PME OpenCL
commit
|
commitdiff
|
tree
|
snapshot
2018-10-13
Mark Abraham
Quiet compiler warnings
commit
|
commitdiff
|
tree
|
snapshot
2018-10-13
Viacheslav...
Updated name of intemolecular exclusions function
commit
|
commitdiff
|
tree
|
snapshot
2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
M. Eric Irrgang
Add gmxapi session resources.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
M. Eric Irrgang
Enable restraints facilities.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
M. Eric Irrgang
Add API for adding MDModules / Restraints.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
Berk Hess
Implement assigning bondeds to the GPU
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
M. Eric Irrgang
Initialize force vector in PotentialPointData constructor.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
M. Eric Irrgang
Add restraints framework.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
Viacheslav...
Implemented QM/MM workflow inside core GROMACS
commit
|
commitdiff
|
tree
|
snapshot
2018-10-12
Mark Abraham
Exclude gmxapi source files from include sorting
commit
|
commitdiff
|
tree
|
snapshot
2018-10-11
David van der...
Reinstated quasiharmonic entropy calculation in gmx...
commit
|
commitdiff
|
tree
|
snapshot
2018-10-11
M. Eric Irrgang
Add gmxapi::Workflow.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-11
M. Eric Irrgang
Add gmxapi::Session.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-11
Mark Abraham
Fix PaddedVector issues
commit
|
commitdiff
|
tree
|
snapshot
2018-10-11
Mark Abraham
Open mdrun log file only once
commit
|
commitdiff
|
tree
|
snapshot
2018-10-11
Paul Bauer
Add short security notice
commit
|
commitdiff
|
tree
|
snapshot
2018-10-10
Paul Bauer
Include doi strings from zenodo during release
commit
|
commitdiff
|
tree
|
snapshot
2018-10-10
Paul Bauer
Wrong name for report-methods tool
commit
|
commitdiff
|
tree
|
snapshot
2018-10-10
M. Eric Irrgang
gmxapi expects position independent code.
commit
|
commitdiff
|
tree
|
snapshot
2018-10-10
Berk Hess
Move pull output functions to output.cpp
commit
|
commitdiff
|
tree
|
snapshot
2018-10-10
Szilárd Páll
Swap custom OpenCL memset kernel for clEnqueueFillBuffer
commit
|
commitdiff
|
tree
|
snapshot
2018-10-10
Berk Hess
Minor refactoring in bonded threading
commit
|
commitdiff
|
tree
|
snapshot
2018-10-09
Szilárd Páll
Update regressiontest ref to download
commit
|
commitdiff
|
tree
|
snapshot
2018-10-09
Viacheslav...
Implemented changes to preprocessor to work with MiMiC...
commit
|
commitdiff
|
tree
|
snapshot
2018-10-09
Mark Abraham
Fix DomdecOptions default
commit
|
commitdiff
|
tree
|
snapshot
2018-10-09
Roland Schulz
Fix MSAN errors
commit
|
commitdiff
|
tree
|
snapshot
2018-10-09
Berk Hess
Fix compiler warning
commit
|
commitdiff
|
tree
|
snapshot
2018-10-08
Berk Hess
Enable update groups
commit
|
commitdiff
|
tree
|
snapshot
2018-10-08
Szilárd Páll
Tweak FindFFTW API checks
commit
|
commitdiff
|
tree
|
snapshot
2018-10-08
Szilárd Páll
Fix clang-6 warnings
commit
|
commitdiff
|
tree
|
snapshot
2018-10-08
Roland Schulz
OCL: Add const to function arguments
commit
|
commitdiff
|
tree
|
snapshot
next