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Add second LINCS atom update task
[alexxy/gromacs.git]
/
src
/
gromacs
/
modularsimulator
/
2021-10-29
Berk Hess
Reimplement constant acceleration groups
tree
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commitdiff
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-06
Pascal Merz
Implement pull for modular simulator
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commitdiff
2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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commitdiff
2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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commitdiff
2021-09-24
Mark Abraham
Remove unused declaration of function
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commitdiff
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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commitdiff
2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-07-09
Andrey Alekseenko
Fix Doxygen issues introduced in 997d9e02 (MR !1783)
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commitdiff
2021-07-07
Pascal Merz
Fix modular simulator MTTK
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commitdiff
2021-07-02
Andrey Alekseenko
Avoid passing a temporary object to emplace_back
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-18
Pascal Merz
Introduce ReferenceTemperatureManager
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commitdiff
2021-06-16
Pascal Merz
Prepare free energy element for external FEP state...
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commitdiff
2021-06-15
Mark Abraham
Remove some NOLINT now that clang-tidy-11 is required
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commitdiff
2021-06-10
Pascal Merz
Allow elements to schedule pre-step and post-step functions
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commitdiff
2021-06-08
Pascal Merz
Unify FEP period setting
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commitdiff
2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
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commitdiff
2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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commitdiff
2021-06-03
Pascal Merz
Remove unneeded template keyword which trips up MSVC
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commitdiff
2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
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commitdiff
2021-05-27
Pascal Merz
Clean up simulator algorithm
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commitdiff
2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
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commitdiff
2021-05-26
Pascal Merz
Introduce domain decomposition notifications
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commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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commitdiff
2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
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commitdiff
2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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commitdiff
2021-05-21
Pascal Merz
Introduce frequency for CompositeSimulatorElement
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commitdiff
2021-05-19
Joe Jordan
Clean up some headers in mdlib
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commitdiff
2021-05-11
Mark Abraham
Apply more clang-tidy-11
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
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commitdiff
2021-05-05
Pascal Merz
Allow elements to request local kinetic energy update
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commitdiff
2021-04-26
Joe Jordan
Remove inputrec from initialize_lambdas signature
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commitdiff
2021-04-23
Pascal Merz
Prepare virial calculation for legacy md-vv pressure...
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commitdiff
2021-04-21
Pascal Merz
Introduce TimeStep and Offset strong types
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commitdiff
2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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commitdiff
2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
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commitdiff
2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
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commitdiff
2021-04-13
Pascal Merz
Fix check source
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-04-12
Pascal Merz
Remove explicit dependency of EnergyData on thermostat...
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commitdiff
2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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commitdiff
2021-04-12
Pascal Merz
Allow thermostat to scale velocities before and after...
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commitdiff
2021-04-11
Pascal Merz
Propagate from current rather than previous position
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commitdiff
2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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commitdiff
2021-04-07
Pascal Merz
Fatal error if options are incompatible with modular...
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commitdiff
2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
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commitdiff
2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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commitdiff
2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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commitdiff
2021-03-23
ejjordan
More const ref in shellfc
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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commitdiff
2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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commitdiff
2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
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commitdiff
2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-03-02
Paul Bauer
Modernize atom enums
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commitdiff
2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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commitdiff
2021-02-28
Joe Jordan
Use more const ref in domdec API
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commitdiff
2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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commitdiff
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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commitdiff
2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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commitdiff
2021-01-29
Artem Zhmurov
Rmove dependency on Constraints object from compute_glo...
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
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commitdiff
2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
tree
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commitdiff
2021-01-11
Pascal Merz
Fix copyright year
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commitdiff
2021-01-08
Pascal Merz
Make inputrec const everywhere in modular simulator
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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commitdiff
2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
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commitdiff
2020-12-09
Pascal Merz
Fix dump of checkpoint files
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commitdiff
2020-12-02
Pascal Merz
Print energy conservation in modular simulator
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commitdiff
2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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commitdiff
2020-11-13
M. Eric Irrgang
Provide a catch-all target for library modules.
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commitdiff
2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
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commitdiff
2020-10-22
Andrey Alekseenko
TrajectoryElement: initialize and rename logWritingStep_
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-14
Mark Abraham
Fix compilation with MSVC
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commitdiff
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