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Replace DOMAINDECOMP macro by a renamed function
[alexxy/gromacs.git]
/
src
/
gromacs
/
modularsimulator
/
simulatoralgorithm.cpp
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-18
Pascal Merz
Introduce ReferenceTemperatureManager
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2021-06-10
Pascal Merz
Allow elements to schedule pre-step and post-step functions
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2021-06-08
Pascal Merz
Unify FEP period setting
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2021-05-27
Pascal Merz
Clean up simulator algorithm
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2021-05-26
Pascal Merz
Introduce domain decomposition notifications
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2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
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2021-04-23
Pascal Merz
Prepare virial calculation for legacy md-vv pressure...
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2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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2021-01-11
Pascal Merz
Fix copyright year
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2021-01-08
Pascal Merz
Make inputrec const everywhere in modular simulator
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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2020-11-09
Berk Hess
Move implementation to cpp file
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-09-29
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-23
Pascal Merz
Access write checkpoint functionality directly
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2020-09-17
Pascal Merz
Rename VRescaleThermostat to VelocityScalingTemperature...
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2020-09-16
Pascal Merz
Implement modular checkpointing
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-16
Pascal Merz
Modular simulator: Don't wrap std::function in unique_ptr
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2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
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2020-08-07
Pascal Merz
Introduce GlobalCommunicationHelper
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2020-08-07
Pascal Merz
Improve modular simulator builders
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2020-08-07
Pascal Merz
Separate ISimulator interface and data
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2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
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2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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2020-07-14
Pascal Merz
Separate energy data and element
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2020-07-08
Pascal Merz
Separate StatePropagatorData element
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2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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