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Introduce plumbing for ObservablesReducer
[alexxy/gromacs.git]
/
src
/
gromacs
/
modularsimulator
/
energydata.h
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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2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-05
Pascal Merz
Allow elements to request local kinetic energy update
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2021-04-13
Pascal Merz
Fix check source
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-12
Pascal Merz
Remove explicit dependency of EnergyData on thermostat...
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2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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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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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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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
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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2020-09-21
Pascal Merz
Checkpointdata DD followup
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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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2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-17
Pascal Merz
Use proper doxygen tags in modular simulator
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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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2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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2020-07-14
Pascal Merz
Separate energy data and element
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biod.pnpi.spb.ru / alexxy / gromacs.git / history