biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first
⋅
prev
⋅
next
SYCL: Avoid using no_init read accessor in rocFFT
2021-05-11
Mark Abraham
Apply clang-format-11
commit
|
commitdiff
|
tree
2021-05-11
Mark Abraham
Rename pdb2gmx tests
commit
|
commitdiff
|
tree
2021-05-05
Mark Abraham
Restore pull output to rerun
commit
|
commitdiff
|
tree
2021-05-05
Mark Abraham
Break up dd_init_bondeds
commit
|
commitdiff
|
tree
2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
commit
|
commitdiff
|
tree
2021-05-04
Mark Abraham
Remove some use of charge groups from domdec
commit
|
commitdiff
|
tree
2021-05-03
Mark Abraham
Respect umask when creating temporary file
commit
|
commitdiff
|
tree
2021-05-03
Mark Abraham
Replace bool with enum class in DomdecOptions
commit
|
commitdiff
|
tree
2021-05-03
Mark Abraham
Remove redundant store
commit
|
commitdiff
|
tree
2021-05-03
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
commit
|
commitdiff
|
tree
2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
commit
|
commitdiff
|
tree
2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
commit
|
commitdiff
|
tree
2021-04-30
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
commit
|
commitdiff
|
tree
2021-04-22
Mark Abraham
Improve UpdateGroups testing infra
commit
|
commitdiff
|
tree
2021-04-22
Mark Abraham
More renaming for UpdateGroups
commit
|
commitdiff
|
tree
2021-04-21
Mark Abraham
Fix doxygen for MessageStringCollector
commit
|
commitdiff
|
tree
2021-04-21
Mark Abraham
Let LoggerTestHelper write cleaner tests
commit
|
commitdiff
|
tree
2021-04-21
Mark Abraham
Remove uses of std::bind
commit
|
commitdiff
|
tree
2021-04-21
Mark Abraham
Use consistent naming for update groups
commit
|
commitdiff
|
tree
2021-04-17
Mark Abraham
Rename files to follow style
commit
|
commitdiff
|
tree
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
commit
|
commitdiff
|
tree
2021-04-12
Mark Abraham
Relax default tolerance on pressure comparisons
commit
|
commitdiff
|
tree
2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
commit
|
commitdiff
|
tree
2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
commit
|
commitdiff
|
tree
2021-03-27
Mark Abraham
Update developer guide on error handling
commit
|
commitdiff
|
tree
2021-03-25
Mark Abraham
Fixed unused variable warning
commit
|
commitdiff
|
tree
2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
commit
|
commitdiff
|
tree
2021-03-15
Mark Abraham
Fix OpenCL build on OSX
commit
|
commitdiff
|
tree
2021-03-08
Mark Abraham
Revert "Use std::aligned_alloc"
commit
|
commitdiff
|
tree
2021-03-05
Mark Abraham
Fix clang-format and naming of static variable
commit
|
commitdiff
|
tree
2021-03-05
Mark Abraham
Introduce StringToEnumValue
commit
|
commitdiff
|
tree
2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
commit
|
commitdiff
|
tree
2021-03-02
Mark Abraham
Use std::aligned_alloc
commit
|
commitdiff
|
tree
2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
commit
|
commitdiff
|
tree
2021-02-26
Mark Abraham
Deprecate gmx::Any
commit
|
commitdiff
|
tree
2021-02-26
Mark Abraham
Fix MiMiC with vsites
commit
|
commitdiff
|
tree
2021-02-22
Mark Abraham
Hide newly exposed domdec internals
commit
|
commitdiff
|
tree
2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
commit
|
commitdiff
|
tree
2021-02-12
Mark Abraham
Merge branch release-2021 into master
commit
|
commitdiff
|
tree
2021-02-12
Mark Abraham
Improve CUDA codegen flags
commit
|
commitdiff
|
tree
2021-02-09
Mark Abraham
Remove tree-reduce algorithm
commit
|
commitdiff
|
tree
2021-02-06
Mark Abraham
Add style code for function static variables
commit
|
commitdiff
|
tree
2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
commit
|
commitdiff
|
tree
2021-02-05
Mark Abraham
Remove VMX SIMD
commit
|
commitdiff
|
tree
2021-02-04
Mark Abraham
Define M_PI when it is not defined
commit
|
commitdiff
|
tree
2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
commit
|
commitdiff
|
tree
2021-02-04
Mark Abraham
Fix refactoring issue
commit
|
commitdiff
|
tree
2021-02-04
Mark Abraham
Ensure no UB in writing forces
commit
|
commitdiff
|
tree
2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
commit
|
commitdiff
|
tree
2021-02-03
Mark Abraham
Fix test of not_null
commit
|
commitdiff
|
tree
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
commit
|
commitdiff
|
tree
2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
commit
|
commitdiff
|
tree
2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
commit
|
commitdiff
|
tree
2021-02-01
Mark Abraham
Remove x86 MIC support
commit
|
commitdiff
|
tree
2021-02-01
Mark Abraham
Add necessary include
commit
|
commitdiff
|
tree
2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
commit
|
commitdiff
|
tree
2021-01-31
Mark Abraham
Require MPI 2.0
commit
|
commitdiff
|
tree
2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
commit
|
commitdiff
|
tree
2021-01-29
Mark Abraham
Merge branch release-2021
commit
|
commitdiff
|
tree
2021-01-27
Mark Abraham
Test python 3.9.1
commit
|
commitdiff
|
tree
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
commit
|
commitdiff
|
tree
2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
commit
|
commitdiff
|
tree
2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
commit
|
commitdiff
|
tree
2021-01-25
Mark Abraham
Log progress from gmx msd better
commit
|
commitdiff
|
tree
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
commit
|
commitdiff
|
tree
2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
commit
|
commitdiff
|
tree
2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
commit
|
commitdiff
|
tree
2021-01-20
Mark Abraham
Fix PaddedVector move constructor
commit
|
commitdiff
|
tree
2021-01-20
Mark Abraham
Report hwloc 1.x deprecation only when found
commit
|
commitdiff
|
tree
2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
commit
|
commitdiff
|
tree
2021-01-11
Mark Abraham
Remove mdrun-only build configuration
commit
|
commitdiff
|
tree
2020-12-23
Mark Abraham
Deprecate .pdo file reading
commit
|
commitdiff
|
tree
2020-12-18
Mark Abraham
Merge branch release-2021
commit
|
commitdiff
|
tree
2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
commit
|
commitdiff
|
tree
2020-12-15
Mark Abraham
Update deprecation statuses
commit
|
commitdiff
|
tree
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
commit
|
commitdiff
|
tree
2020-12-04
Mark Abraham
Fix mdrun-only build
commit
|
commitdiff
|
tree
2020-11-24
Mark Abraham
Stop GoogleTest requiring ancient CMake minimum versions
commit
|
commitdiff
|
tree
2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Stop showing wrong README on GitHub front page
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraham
Remove logging from hardware detection
commit
|
commitdiff
|
tree
2020-10-23
Mark Abraham
Merge branch release-2021
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
Compile host code with c++14 where needed
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
Suppress warnings from clang with nvcc more widely
commit
|
commitdiff
|
tree
2020-10-21
Mark Abraham
Fix C++ language flag propagation to nvcc
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
Fixes for clang 11
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix compilation with MSVC
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix string interpolation error
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-07
Mark Abraham
Update to oneAPI beta09
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cleaned up CUDA compilation
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
commit
|
commitdiff
|
tree
2020-09-30
Mark Abraham
Fix warnings issued by clang with nvcc
commit
|
commitdiff
|
tree
2020-09-28
Mark Abraham
Fix check for BitScanReverse64
commit
|
commitdiff
|
tree
2020-09-25
Mark Abraham
Ensure the modular simulator runs only when it should
commit
|
commitdiff
|
tree
2020-09-23
Mark Abraham
Report name of missing OpenCL kernels
commit
|
commitdiff
|
tree
2020-09-23
Mark Abraham
Permit comparison of only first frames
commit
|
commitdiff
|
tree
2020-09-22
Mark Abraham
Split mdrun-test
commit
|
commitdiff
|
tree
next