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Use ObservablesReducer for check of DD bonded interaction count.
[alexxy/gromacs.git]
/
src
/
gromacs
/
modularsimulator
/
computeglobalselement.cpp
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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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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2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
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2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
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2021-05-19
Joe Jordan
Clean up some headers in mdlib
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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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2021-03-30
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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2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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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
Artem Zhmurov
Rmove dependency on Constraints object from compute_glo...
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2021-01-29
Mark Abraham
Merge branch release-2021
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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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2020-10-20
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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2020-09-16
Pascal Merz
Implement modular checkpointing
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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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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-06
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
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2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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2020-01-31
Pascal Merz
Make t_inputrec const in ComputeGlobalsElement
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-30
Pascal Merz
Fix doxygen for modular simulator
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diff to current
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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2019-10-01
Pascal Merz
Output correct kinetic at last step (modular simulator)
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
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diff to current
2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-23
Pascal Merz
Introduce FEP into modular simulator
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2019-09-18
Pascal Merz
v-rescale thermostat for modular simulator
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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2019-09-10
Pascal Merz
StatePropagatorData: Introduced const box accessor...
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2019-09-06
Pascal Merz
ComputeGlobalsElement for the modular simulator
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biod.pnpi.spb.ru / alexxy / gromacs.git / history