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Establish `api/` as the home for installed headers.
2020-11-04 M. Eric IrrgangEstablish `api/` as the home for installed headers.
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2020-10-21 Paul BauerOnly build nblib tests when requested
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2020-10-13 Paul BauerDo not validate build for external source management
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2020-10-06 Paul BauerGROMACS version 2020.4
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2020-10-01 Andrey AlekseenkoRemove ensureReferenceCount from OpenCL's GpuEventSynchronizer
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2020-10-01 Christian BlauFix the FEP lambda interpolation
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2020-10-01 Pascal MerzUpdate modular simulator docs
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2020-09-30 Paul BauerUpdate CI on 2020 branch
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2020-09-28 Joe JordanAdd nblib backend: Part 1 of 2
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2020-09-28 Joe JordanAdd initial nblib public API
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2020-09-22 Paul BauerMake Oneapi use CCache again
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2020-09-10 Christian BlauSimplify and fix how lambda values are set
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2020-09-10 Artem ZhmurovUse common device context header for OpenCL
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2020-09-10 Artem ZhmurovUnify more functions in CUDA and OpenCL implementations...
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2020-09-08 Paul BauerMove densityfitting to its own directory
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2020-09-07 Artem ZhmurovRemove in-body comment from init_forcerec(...) function
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2020-08-25 Magnus LundborgAvoid log(0) if probability is too low
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2020-08-24 Artem ZhmurovMove GPU devices management into hardware subfolder
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2020-08-21 M. Eric IrrgangRemove conditional for CMake < 3.12.
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2020-08-10 Christian BlauMove density fitting checkpointing into state
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2020-08-03 M. Eric IrrgangPrevent failed commandline_operation from publishing...
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2020-08-03 M. Eric IrrgangMinor additions to gmxapi install.rst
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2020-08-03 M. Eric IrrgangUse importlib_resources in Python 3.6 images.
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2020-07-03 Joe JordanUse vector in atoms2md instead of pointer
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2020-07-02 Christian BlauCoordinate transformation on single RVecs
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2020-07-01 M. Eric IrrgangClean up simulatorbuilder.h
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2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.add() for BoxDeformationHandle.
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2020-06-26 M. Eric IrrgangUse TopologyData.
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2020-06-26 M. Eric IrrgangUse IonSwapping parameter.
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2020-06-26 M. Eric IrrgangUse CenterOfMassPulling
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2020-06-26 M. Eric IrrgangUse ReplicaExchange member instead of build() argument.
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2020-06-26 M. Eric IrrgangUse SimulatorModules parameter.
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2020-06-26 M. Eric IrrgangUse InteractiveMD SimulatorBuilder parameter.
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2020-06-26 M. Eric IrrgangUse LegacyInput.
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2020-06-26 M. Eric IrrgangUse ConstraintsParam.
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2020-06-26 M. Eric IrrgangMove Profiling parameter out of simulatorbuilder.build()
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2020-06-26 M. Eric IrrgangUse SimulatorEnv
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2020-06-26 M. Eric IrrgangImplement remaining SimulatorBuilder.add() methods.
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2020-06-26 M. Eric IrrgangInterface for remaining SimulatorBuilder.add() methods.
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2020-06-26 ejjordanCompletely encapsulate membed logic in MembedHolder
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2020-06-26 Artem ZhmurovMake holder for simulation configuration
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2020-06-26 Prashanth KanduriUse SimulatorStateData.
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2020-06-26 ejjordanAdd MembedHolder for SimulatorBuilder.
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2020-06-26 M. Eric IrrgangSimulatorBuilder.add() for StopHandlerBuilder.
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2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.build()
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2020-06-23 Joe JordanRemove some headers from install targets
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2020-06-08 Artem ZhmurovUnify VdW and Electrostatic kernel enumerations in...
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2020-04-28 ejjordanAddress review comments
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2020-04-28 ejjordanSimplify calc_listed signature
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Local GROMACS mirror with custom stuff