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alexxy/gromacs.git
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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2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
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2021-05-24
M. Eric Irrgang
Let installed library options default to BUILD_SHARED_LIBS.
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2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
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2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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2021-05-21
Pascal Merz
Expose DD distribution of free energy history
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2021-05-21
Pascal Merz
Introduce frequency for CompositeSimulatorElement
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2021-05-21
Szilárd Páll
Workaround for a hipSYCL assertion error
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2021-05-20
Joe Jordan
Localize variables in gmx_pme_do
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2021-05-20
Alan Gray
Remove GPU update restriction for replica exchange
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2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
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2021-05-20
Paul Bauer
Disable ArrayRefDeathTests when building without assertions
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2021-05-20
ejjordan
Remove inputrec from do_ewald
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2021-05-20
Joe Jordan
Localize variables in ewald_LRcorrection
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2021-05-19
Artem Zhmurov
Fix clang-format
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2021-05-19
Andrey Alekseenko
Support GPU update without constraints
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2021-05-19
ejjordan
Make TrotterSequence enum class
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2021-05-19
Joe Jordan
Clean up some headers in mdlib
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2021-05-19
ejjordan
Remove forcerec and inputrec from ewald_LRcorrection
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2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
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2021-05-19
Artem Zhmurov
Make common Leap-Frog device code backend-agnostic
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2021-05-19
ejjordan
Remove forcerec from ewald_charge_correction
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2021-05-18
Andrey Alekseenko
Fix CMake 3.20 warnings when compiling with IntelLLVM
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2021-05-18
Andrey Alekseenko
Remove unused StatisticsStatus values
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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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2021-05-17
Artem Zhmurov
Make NBNXM force getter available in all backends
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2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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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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2021-05-13
Artem Zhmurov
Add appendIf(..) method and tests for MessageStringColl...
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2021-05-13
Mark Abraham
Decouple update group handling from domain decompositio...
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2021-05-11
Andrey Alekseenko
Add SYCL implementation of X/V scale kernel
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2021-05-11
Artem Zhmurov
Make common Update-Constraints code backend-agnostic
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2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
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2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
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2021-05-11
Paul Bauer
Add test for single residue chain
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2021-05-11
Artem Zhmurov
Fix clang-format
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2021-05-11
Artem Zhmurov
Fix conditional in assertion
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2021-05-11
Mark Abraham
Apply more clang-tidy-11
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2021-05-11
Artem Zhmurov
Fix compiler warning and use static_assert
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2021-05-11
Szilárd Páll
Eliminate duplicate CPU->GPU copy of x
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2021-05-11
Andrey Alekseenko
Add SYCL implementation of GPU F buffer operations
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-11
Mark Abraham
Rename pdb2gmx tests
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2021-05-10
Joe Jordan
Fix harmless bug in nonbonded FEP tests
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2021-05-10
Andrey Alekseenko
Add SYCL implementation of GPU X buffer operations
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2021-05-10
Andrey Alekseenko
Make GPU X buffer ops platform-agnostic
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2021-05-10
Andrey Alekseenko
Fix shift_left/right function on hipSYCL
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2021-05-10
Paul Bauer
Make clang-tidy check more aggressive
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2021-05-10
Andrey Alekseenko
SYCL: Allow copying an uninitialized DeviceBuffer object
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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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2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
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2021-05-05
Berk Hess
Convert t_oriresdata to C++
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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
Pascal Merz
Allow elements to request local kinetic energy update
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2021-05-05
Andrey Alekseenko
Make common GPU Force Reduction code backend-agnostic
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2021-05-05
Paul Bauer
Fix include order
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2021-05-05
Pascal Merz
Zero modular simulator total energy
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2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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2021-05-05
Mark Abraham
Restore pull output to rerun
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2021-05-05
Mark Abraham
Break up dd_init_bondeds
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2021-05-05
Joe Jordan
Apply clang-tidy11 to tools
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2021-05-05
ejjordan
Remove dead functions from statistics module
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2021-05-05
Joe Jordan
Pass ArrayRefs to dispatchNonbondedKernel
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2021-05-05
Joe Jordan
Remove mdatoms from coupling code and use more ArrayRef
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2021-05-05
Roland Schulz
Fix compile with IntelLLVM and cmake 3.20
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2021-05-04
ejjordan
Remove mdatoms from do_walls
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2021-05-04
Andrey Alekseenko
Fix GCC-11 warning
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2021-05-04
ejjordan
Remove mdatoms from vsite
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2021-05-04
Joe Jordan
Apply clang-tidy11 to statistics
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2021-05-04
ejjordan
Use enum : bool in commandline test
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2021-05-04
Paul Bauer
Add known issues to user guide
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2021-05-04
Paul Bauer
Use correct size for force vector in mdoutf
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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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2021-05-04
Mark Abraham
Remove some use of charge groups from domdec
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2021-05-04
Eliane Briand
Respect umask when creating temporary file
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2021-05-03
ejjordan
Remove mdatoms from pairs in listed forces
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2021-05-03
Artem Zhmurov
Fix copyright year
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2021-05-03
Mark Abraham
Respect umask when creating temporary file
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2021-05-03
ejjordan
Remove mdatoms from expanded
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2021-05-03
Gilles Gouaillardet
densityfitting: add missing include file
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2021-05-03
Artem Zhmurov
Fix clang-format
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2021-05-03
Berk Hess
Clean up DD bonded interaction assignment
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2021-05-03
Szilárd Páll
Mention the users forums on the user-guide front page
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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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