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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
tests
/
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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commitdiff
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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commitdiff
2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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commitdiff
2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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commitdiff
2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
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commitdiff
2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-08-30
Berk Hess
Make orires work with DD particle reordering
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commitdiff
2021-08-26
Artem Zhmurov
Make the output of the constraints tests readable
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commitdiff
2021-08-25
Berk Hess
Enable atom reordering in WholeMoleculeTransform
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-08-09
Artem Zhmurov
Add SYCL SETTLE kernel
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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commitdiff
2021-06-03
Artem Zhmurov
Make constraints and SETTLE tests backend-agnostic
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commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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commitdiff
2021-05-13
Mark Abraham
Decouple update group handling from domain decompositio...
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
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commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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commitdiff
2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
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commitdiff
2021-04-23
Artem Zhmurov
Make SETTLE setup code platform-agnostic
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commitdiff
2021-04-22
Artem Zhmurov
Make LINCS setup code platform-agnostic
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commitdiff
2021-04-22
Mark Abraham
Improve UpdateGroups testing infra
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commitdiff
2021-04-22
Mark Abraham
More renaming for UpdateGroups
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commitdiff
2021-04-21
ejjordan
Finish removing t_mdatoms from update module
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commitdiff
2021-04-21
Joe Jordan
Mostly remove t_mdatoms from update signatures
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commitdiff
2021-04-21
Joe Jordan
Rename some enum names in ModuleMultiThread
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commitdiff
2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
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commitdiff
2021-04-12
Joe Jordan
Pass cFREEZE and cTC to update after DD partitioning
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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commitdiff
2021-04-12
Joe Jordan
Add a fourth coordinate to virial tests
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commitdiff
2021-03-29
Joe Jordan
Add tests for calcvir
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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commitdiff
2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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commitdiff
2021-03-17
Andrey Alekseenko
Use DeviceBuffer in GPU update and NBNXM code
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-03-02
Andrey Alekseenko
Set up build with hipSYCL
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commitdiff
2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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commitdiff
2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-20
Artem Zhmurov
Set temperature scaling groups upon construction of...
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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commitdiff
2021-02-08
Artem Zhmurov
Parametrize constraints test over the test systems
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-01-05
Christian Blau
Fix copyright year
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commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-17
Artem Zhmurov
Use lambdas to get the list of PBC names from the map...
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commitdiff
2020-11-09
Andrey Alekseenko
Add SYCL implementation of LeapFrogGpu
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commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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commitdiff
2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-06
Artem Zhmurov
Use new GPU infrastructure in MDLib tests
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commitdiff
2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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commitdiff
2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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commitdiff
2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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commitdiff
2020-08-24
Artem Zhmurov
Move GPU devices management into hardware subfolder
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commitdiff
2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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commitdiff
2020-07-15
Mark Abraham
Divide default communicator from DD communicators
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commitdiff
2020-07-07
Christian Blau
Move finalising routine into mtop
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commitdiff
2020-06-24
Berk Hess
Add class ListedForces
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commitdiff
2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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commitdiff
2020-06-03
Berk Hess
Turn SettleData into a class
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commitdiff
2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_mdatoms
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commitdiff
2020-05-25
Artem Zhmurov
Remove dependence on t_mdatoms from GPU version of...
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commitdiff
2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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commitdiff
2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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commitdiff
2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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commitdiff
2020-03-19
Artem Zhmurov
Store DeviceInformation inside the DeviceContext class
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commitdiff
2020-03-18
Berk Hess
Remove use of graph in do_force()
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commitdiff
2020-03-13
Artem Zhmurov
Make DeviceStream into a class
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commitdiff
2020-03-09
Artem Zhmurov
Make DeviceContext into a proper class
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commitdiff
2020-03-07
Berk Hess
Make shake work without graph
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commitdiff
2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
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commitdiff
2020-03-05
Berk Hess
Add InteractionDefinitions
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commitdiff
2020-03-04
Paul Bauer
Merge branch release-2020 into master
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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commitdiff
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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commitdiff
2020-01-20
Artem Zhmurov
Rename SettleCuda to SettleGpu
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commitdiff
2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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commitdiff
2020-01-20
Artem Zhmurov
Rename LincsCuda into LincsGpu
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