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Fix gmx nmr -viol option
2021-06-01
Eliane Briand
Fix gmx nmr -viol option
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2021-05-31
Mark Abraham
Finish breaking up domdec_topology.cpp
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2021-05-31
Mark Abraham
Move total bonded count to LocalTopologyChecker
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2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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2021-05-31
Andrey Alekseenko
Add nightly CI test on OneAPI + Intel GPU
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2021-05-28
Eliane Briand
Reworked convert-tpr runtime extension
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2021-05-27
Mark Abraham
Move reverse topology code to its own translation unit
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2021-05-27
Paul Bauer
Disable CUDA clang-tidy test
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2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
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2021-05-26
Paul Bauer
Fix clang tidy version for CUDA
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2021-05-25
Pascal Merz
Split expanded ensemble function
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2021-05-25
Joe Jordan
Only Pass needed data to nonbonded param setup in forcerec
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2021-05-24
Paul Bauer
Add CUDA clang tidy build to CI
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2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
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2021-05-24
Joe Jordan
Remove dead members from gmx_pme_t
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2021-05-21
Szilárd Páll
Workaround for a hipSYCL assertion error
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2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
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2021-05-20
ejjordan
Remove inputrec from do_ewald
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2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
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2021-05-19
ejjordan
Remove forcerec from ewald_charge_correction
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2021-05-18
Joe Jordan
Fix several doxygen errors
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2021-05-17
Artem Zhmurov
Move the stub for X buffer ops into OpenCL
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2021-05-17
Mark Abraham
Refactor gmx_reverse_top_t
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2021-05-14
Artem Zhmurov
Use appendIf(..) method of MessageStringCollector where...
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2021-05-14
Artem Zhmurov
Remove extra device force getter from NBNXM
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2021-05-10
Szilárd Páll
Move PME-GPU do_force() local bool into stepWorkload
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2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
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2021-05-07
Berk Hess
Make debug printing work with empty domains
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-06
Paul Bauer
Use more modern clang for linters and sanitizers
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2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
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2021-05-05
Paul Bauer
Prepare branch for 2021.2 point release
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2021-05-05
Paul Bauer
GROMACS 2021.2 release
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2021-05-05
Paul Bauer
Fix include order
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2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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2021-05-04
Joe Jordan
Apply clang-tidy11 to statistics
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2021-05-04
ejjordan
Preven extension of DDBondedChecking
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2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
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2021-05-03
Artem Zhmurov
Fix clang-format
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2021-05-03
Mark Abraham
Replace bool with enum class in DomdecOptions
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2021-05-03
Joe Jordan
ArrayRef in pme
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2021-05-03
Mark Abraham
Remove redundant store
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2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
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2021-05-03
Szilárd Páll
Allow using CPU PME with DD and GPU update
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2021-04-27
Joe Jordan
Unify constructor of nbnxn_atomdata_t
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2021-04-26
Artem Zhmurov
Clang-11 fixes for applied forces
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2021-04-23
Pascal Merz
Prepare virial calculation for legacy md-vv pressure...
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2021-04-22
Paul Bauer
Fixes from clang-tidy-11 for signal handling
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2021-04-22
Paul Bauer
Fix MSVC build
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2021-04-22
Paul Bauer
Fix build with gcc-11
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2021-04-21
Joe Jordan
clang-tidy-11 fixes for gmxpreprocess
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2021-04-21
Mark Abraham
Let LoggerTestHelper write cleaner tests
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2021-04-21
Mark Abraham
Remove uses of std::bind
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2021-04-20
Paul Bauer
Fix possible UB in ArrayRef construction
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2021-04-17
Mark Abraham
Rename files to follow style
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2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-04-14
Joe Jordan
Pass forcerec arguments instead of forcerec to gmx_nb_free_e...
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2021-04-14
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
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2021-04-14
Andrey Alekseenko
Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
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2021-04-13
Berk Hess
Implement dynamic pair search for EM
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2021-04-13
Kevin Boyd
Replace static trajectoryanalysismoduledata methods...
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2021-04-13
Kevin Boyd
Add basic position restraints test
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2021-04-12
Sebastian Kehl
Add unit test for the nonbonded fep kernel.
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2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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2021-04-12
Kevin Boyd
Prepare SelectionCollection for parallel analysis
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2021-04-12
Joe Jordan
Add a fourth coordinate to virial tests
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2021-04-12
Pascal Merz
Allow thermostat to scale velocities before and after...
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2021-04-12
Artem Zhmurov
Add a note on early return in device buffer operations
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2021-04-12
Artem Zhmurov
Clean some headers in NBNXM GPU
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2021-04-01
Sebastian Kehl
Add unit test for 1-4 interactions.
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2021-04-01
Paul Bauer
Remove dead code in sasa module
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2021-03-31
Alan Gray
Remove PME coordinate send code duplication
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2021-03-31
Berk Hess
Use using for ArrayRef and RVec in pull code
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2021-03-31
Artem Zhmurov
Unify gpu_free(...) function in OpenCL, CUDA and SYCL...
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2021-03-30
Berk Hess
Move dynamic pull groups and pull nthreads
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2021-03-30
Andrey Alekseenko
Allow the use of only one backend at a time with SYCL...
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2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
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2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-29
Andrey Alekseenko
Fix webpage build
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2021-03-26
Szilárd Páll
Allow setting nbnxm cluster size for SYCL
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2021-03-25
Joe Jordan
Use ArrayRef in special forces
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2021-03-25
ejjordan
Fix some doxygen errors
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2021-03-25
Paul Bauer
Fix webpage build
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2021-03-23
Paul Bauer
Fix gromos bond types
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2021-03-23
Berk Hess
Add comparison operator to BasicVector
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2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitions...
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2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
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2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
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2021-03-19
Artem Zhmurov
Unify init_gpu function in NBNXM
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2021-03-19
Andrey Alekseenko
Use DeviceBuffer<RVec> in GPU force reduction and PME...
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2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
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2021-03-19
Paul Bauer
Make wallcycle comments proper doxygen
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2021-03-19
Berk Hess
Remove const cast in update code
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2021-03-19
Andrey Alekseenko
Fix a warning from CUDA 10.1
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2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
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