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Make AWH parameters proper C++
2021-03-10
Paul Bauer
Make AWH parameters proper C++
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2021-03-08
Andrey Alekseenko
Use map to speed up PreprocessingAtomTypes::atomTypeFromName
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2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
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2021-03-05
Paul Bauer
Remove physical constant enums
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2021-02-23
Joe Jordan
Use verbose names in init_forcerec
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2021-02-23
Artem Zhmurov
Use getAtomRanges(...) function in NBNXM more
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2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
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2021-02-22
Artem Zhmurov
Unify NB atoms and staging data structures in OpenCL...
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2021-02-22
Andrey Alekseenko
Rename our SYCL aliases floatN to FloatN
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2021-02-19
Berk Hess
Clean up DD reverse topology options
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2021-02-19
Joe Jordan
Use const refs in init_nb_verlet
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2021-02-18
Joe Jordan
Use unique_ptr for forcerec in runner
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2021-02-18
ejjordan
Fix includes and forward declarations of domdec in...
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2021-02-18
ejjordan
Use array in gmx_domdec_zones_t
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2021-02-12
Sebastian Kehl
Fix leaked memory created in make_ljpme_c6grid.
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2021-02-04
Mark Abraham
Define M_PI when it is not defined
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2021-02-01
Mark Abraham
Remove x86 MIC support
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2021-01-25
Joe Jordan
Check availability of compile flags at cmake time
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2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib listed...
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2020-12-15
Mark Abraham
Update deprecation statuses
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2020-11-17
Artem Zhmurov
Use lambdas to get the list of PBC names from the map...
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2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
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2020-11-10
kanduri
NBLIB: Fix build warning from uninitialized array
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2020-11-04
Mark Abraham
Remove logging from hardware detection
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2020-11-04
Joe Jordan
NBLIB listed forces API update
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2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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2020-10-21
Paul Bauer
Only build nblib tests when requested
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2020-10-13
Paul Bauer
Do not validate build for external source management
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2020-10-06
Paul Bauer
GROMACS version 2020.4
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2020-10-01
Andrey Alekseenko
Remove ensureReferenceCount from OpenCL's GpuEventSynchronizer
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2020-10-01
Christian Blau
Fix the FEP lambda interpolation
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2020-10-01
Pascal Merz
Update modular simulator docs
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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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2020-03-05
Artem Zhmurov
Finalize renaming of bEnerVir to computeEnergyAndVirial
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2020-03-05
Mark Abraham
Simplify PME step workload management
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2020-02-23
ejjordan
Use more forward declarations to removed header dependencies
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2020-02-12
Christian Blau
Introduce readXvgData to read xvg data into std::vector
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2019-12-19
ejjordan
Change some domdec data members to RVec or IVec
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2019-11-15
ejjordan
Fuse two adjacent neighbor search branches in do_force
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2019-11-08
ejjordan
Fix 2 broken NOLINT's from clang-format change
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2019-09-19
ejjordan
Remove or update comments containing 'group scheme'
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2019-09-19
Kevin Boyd
Remove note about cutoff-scheme from mdrun docs
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2019-08-16
Mark Abraham
Move keyvaluetreewriter code
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2019-07-24
Mark Abraham
Remove tests of make_unique
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2019-07-24
M. Eric Irrgang
Clarify use of Python venv in gmxapi docker images.
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2019-07-23
M. Eric Irrgang
Improve docs for gmxapi Python environment preparation.
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2019-06-24
M. Eric Irrgang
Add a docker layer with a jupyter notebook server.
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2019-01-18
Kevin Boyd
Move non-analysis tools from gmxana to gmxpreprocess
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2019-01-14
Mark Abraham
Improve portability of PME on GPU code
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2019-01-14
David van der Spoel
MSD tests for the -mol option.
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2018-11-29
Viacheslav Bolnykh
Added reference-manual entry for MiMiC
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2018-11-20
M. Eric Irrgang
Bump gmxapi version number for 2020 development cycle.
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2018-11-12
Joe Jordan
Add coolquotes
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2018-09-17
Joe Jordan
Refactor pdb2gmx in c++ framework
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2018-08-24
Joe Jordan
change some char to string in gmxpreprocess
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2018-08-07
M. Eric Irrgang
Add some developer help to Developer Guide.
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2018-07-30
Joe Jordan
remove most debug flags from gmxpreprocess
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