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Add -maxtau option to gmx msd
2020-09-30
Paul Bauer
Update CI on 2020 branch
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2020-09-28
Joe Jordan
Add nblib backend: Part 1 of 2
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2020-09-28
Joe Jordan
Add initial nblib public API
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2020-09-22
Paul Bauer
Make Oneapi use CCache again
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2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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2020-09-10
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-10
Artem Zhmurov
Unify more functions in CUDA and OpenCL implementations...
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-07
Artem Zhmurov
Remove in-body comment from init_forcerec(...) function
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2020-08-25
Magnus Lundborg
Avoid log(0) if probability is too low
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2020-08-24
Artem Zhmurov
Move GPU devices management into hardware subfolder
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2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
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2020-08-10
Christian Blau
Move density fitting checkpointing into state
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2020-08-03
M. Eric Irrgang
Prevent failed commandline_operation from publishing...
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2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
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2020-08-03
M. Eric Irrgang
Use importlib_resources in Python 3.6 images.
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2020-07-03
Joe Jordan
Use vector in atoms2md instead of pointer
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2020-07-02
Christian Blau
Coordinate transformation on single RVecs
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2020-07-01
M. Eric Irrgang
Clean up simulatorbuilder.h
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.add() for BoxDeformationHandle.
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2020-06-26
M. Eric Irrgang
Use TopologyData.
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2020-06-26
M. Eric Irrgang
Use IonSwapping parameter.
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2020-06-26
M. Eric Irrgang
Use CenterOfMassPulling
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2020-06-26
M. Eric Irrgang
Use ReplicaExchange member instead of build() argument.
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2020-06-26
M. Eric Irrgang
Use SimulatorModules parameter.
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2020-06-26
M. Eric Irrgang
Use InteractiveMD SimulatorBuilder parameter.
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2020-06-26
M. Eric Irrgang
Use LegacyInput.
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2020-06-26
M. Eric Irrgang
Use ConstraintsParam.
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2020-06-26
M. Eric Irrgang
Move Profiling parameter out of simulatorbuilder.build()
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2020-06-26
M. Eric Irrgang
Use SimulatorEnv
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2020-06-26
M. Eric Irrgang
Implement remaining SimulatorBuilder.add() methods.
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2020-06-26
M. Eric Irrgang
Interface for remaining SimulatorBuilder.add() methods.
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2020-06-26
ejjordan
Completely encapsulate membed logic in MembedHolder
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2020-06-26
Artem Zhmurov
Make holder for simulation configuration
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2020-06-26
Prashanth Kanduri
Use SimulatorStateData.
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2020-06-26
ejjordan
Add MembedHolder for SimulatorBuilder.
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2020-06-26
M. Eric Irrgang
SimulatorBuilder.add() for StopHandlerBuilder.
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.build()
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2020-06-23
Joe Jordan
Remove some headers from install targets
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2020-06-08
Artem Zhmurov
Unify VdW and Electrostatic kernel enumerations in...
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2020-04-28
ejjordan
Address review comments
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2020-04-28
ejjordan
Simplify calc_listed signature
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