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Localize variables in ewald_LRcorrection
2021-05-20
Joe Jordan
Localize variables in ewald_LRcorrection
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2021-05-19
ejjordan
Make TrotterSequence enum class
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2021-05-19
Joe Jordan
Clean up some headers in mdlib
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2021-05-19
ejjordan
Remove forcerec and inputrec from ewald_LRcorrection
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2021-05-05
Berk Hess
Convert t_oriresdata to C++
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2021-05-05
Andrey Alekseenko
Make common GPU Force Reduction code backend-agnostic
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2021-05-05
Mark Abraham
Break up dd_init_bondeds
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2021-05-05
Joe Jordan
Apply clang-tidy11 to tools
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2021-05-05
ejjordan
Remove dead functions from statistics module
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2021-05-05
Joe Jordan
Pass ArrayRefs to dispatchNonbondedKernel
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2021-05-04
ejjordan
Remove mdatoms from do_walls
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2021-05-04
ejjordan
Use enum : bool in commandline test
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2021-04-26
Joe Jordan
Remove inputrec from initialize_lambdas signature
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2021-04-26
ejjordan
Apply clang-tidy11 to simd
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2021-04-26
ejjordan
Apply clang-tidy11 to random
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2021-04-26
Paul Bauer
Fix MSVC build
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2021-04-21
ejjordan
Use index instead of pointer in t_mde_delta_h_coll
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2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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2021-04-19
Artem Zhmurov
Make .rtp/.tdb bond types into enum class
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2021-04-13
Joe Jordan
Use array for term and foreign_term in gmx_enerdata_t
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2021-04-12
Pascal Merz
Remove explicit dependency of EnergyData on thermostat...
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2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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2021-03-31
Joe Jordan
ArrayRefs and const refs in global_stat
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2021-03-31
Joe Jordan
Use more ArrayRefs in signatures of update impl class
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2021-03-26
Joe Jordan
Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_kerne...
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2021-03-25
Joe Jordan
Constructor for t_tabledata
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2021-03-24
Paul Bauer
Inline wallcycle counting functions
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2021-03-24
ejjordan
Remove unneeded members from nb_kernel_data_t
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2021-03-24
Paul Bauer
Use TextWriter in msd tests
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2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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2021-03-19
Joe Jordan
Use more arrayref in listed forces sigatures
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2021-03-19
ejjordan
Use const refs in atoms2md signature
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2021-03-12
Paul Bauer
Modernize PME GPU timing enums
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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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