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Split simulationWork.useGpuBufferOps into separate x and f flags
[alexxy/gromacs.git]
/
src
/
gromacs
/
applied_forces
/
2021-11-03
Andrey Alekseenko
Fix random typos
tree
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commitdiff
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
tree
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commitdiff
2021-10-21
Berk Hess
Improve AWH bias sharing documentation
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
tree
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commitdiff
2021-10-06
Andrey Alekseenko
Fix misc-misplaced-const and unused-parameter warnings
tree
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commitdiff
2021-10-05
Berk Hess
Make AWH bias sharing more flexible
tree
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
tree
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commitdiff
2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
tree
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commitdiff
2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
tree
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commitdiff
2021-09-23
Dmitry Morozov
Added QMMMForceProvider class for QMMM MdModule
tree
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-14
Dmitry Morozov
Added class for making QMMM-related topology modifications
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-12
Dmitry Morozov
Added class for generating standard CP2K input
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
tree
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
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commitdiff
2021-06-03
Berk Hess
Minor pull code cleanup
tree
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commitdiff
2021-05-27
Berk Hess
Add AWH references
tree
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
tree
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
tree
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
tree
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commitdiff
2021-05-03
Gilles Gouaillardet
densityfitting: add missing include file
tree
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commitdiff
2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
tree
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commitdiff
2021-04-30
Christoph Junghans
fix build on F34
tree
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commitdiff
2021-04-26
Artem Zhmurov
Clang-11 fixes for applied forces
tree
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commitdiff
2021-04-19
Artem Zhmurov
Make XDR type into enum class
tree
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
tree
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commitdiff
2021-04-16
Paul Bauer
Fix AWH input reading
tree
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
tree
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
tree
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commitdiff
2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
tree
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
tree
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
tree
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commitdiff
2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
tree
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
tree
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commitdiff
2021-03-11
Artem Zhmurov
Fix clang-tidy failures in AWH tests
tree
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commitdiff
2021-03-10
Paul Bauer
Make AWH parameters proper C++
tree
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commitdiff
2021-03-10
Paul Bauer
Change vector references to Arrayref in AWH
tree
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commitdiff
2021-03-09
ejjordan
Move radian-angle conversions to math/utility
tree
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commitdiff
2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
tree
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commitdiff
2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
tree
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2021-03-04
Paul Bauer
Modernize AWH enumerations
tree
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commitdiff
2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
tree
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commitdiff
2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
tree
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
tree
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commitdiff
2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
tree
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
tree
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
tree
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commitdiff
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
tree
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commitdiff
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
tree
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-03
Magnus Lundborg
Remove TODO regarding AWH cover threshold along lambda...
tree
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commitdiff
2020-10-28
Berk Hess
Correct AWH initial histogram size
tree
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
tree
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commitdiff
2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
tree
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commitdiff
2020-10-13
Joe Jordan
Fix segfault in pull reading
tree
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
tree
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commitdiff
2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
tree
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-05
Paul Bauer
Fix doxygen warnings
tree
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commitdiff
2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
tree
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commitdiff
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
tree
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
tree
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commitdiff
2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
tree
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
tree
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commitdiff
2020-09-08
Paul Bauer
Move densityfitting to its own directory
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-10
Christian Blau
Move density fitting checkpointing into state
tree
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commitdiff
2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
tree
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commitdiff
2020-07-15
Mark Abraham
Divide default communicator from DD communicators
tree
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commitdiff
2020-07-07
Paul Bauer
Move densityfitting to its own directory
tree
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commitdiff
2020-07-02
Christian Blau
Coordinate transformation on single RVecs
tree
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commitdiff
2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
tree
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2020-04-30
M. Eric Irrgang
Update header sorting.
tree
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commitdiff
2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
tree
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commitdiff
2020-04-14
Pascal Merz
Make bonded interaction checking more robust (modular...
tree
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commitdiff
2020-04-08
Mark Abraham
Fixes for clang-tidy-9
tree
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commitdiff
2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
tree
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commitdiff
2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
tree
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commitdiff
2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
tree
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commitdiff
2020-03-05
Christian Blau
Add function calls to MdModules to sign up for notifica...
tree
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commitdiff
2020-03-04
Paul Bauer
Merge branch release-2020 into master
tree
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
tree
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commitdiff
2020-02-18
Christian Blau
Split MdModuleNotifications into topics
tree
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commitdiff
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
tree
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commitdiff
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
tree
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commitdiff
2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
tree
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commitdiff
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
tree
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commitdiff
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