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Add second LINCS atom update task
2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
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2020-09-04
Pascal Merz
Introduce CheckpointData
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2020-09-03
Pascal Merz
Remove unnecessary friend declaration
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2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
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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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2020-08-07
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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2020-07-17
Pascal Merz
Introduce modular simulator exceptions
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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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2020-07-09
Pascal Merz
Divide default communicator from DD communicators
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2020-07-08
Pascal Merz
Separate StatePropagatorData element
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2020-07-07
Pascal Merz
Annotate modular simulator headers with exposure level
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2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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2020-06-23
Pascal Merz
Refactor simulator comparison tests
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2020-06-18
Pascal Merz
Modular simulator: Separate trajectory element and...
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2020-06-17
Pascal Merz
Fix style errors in modular simulator propagator
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2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpointing
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2020-04-23
Pascal Merz
Make boxdeformation independent of t_commrec
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2020-04-22
Pascal Merz
Make init_dires independent of t_commrec
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2020-04-17
Pascal Merz
Make global topology const in ISimulator
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2020-04-14
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-07
Pascal Merz
Merge force and shellFC elements
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnnealing...
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2020-04-07
Pascal Merz
Make global topology const in minimization
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2020-04-06
Pascal Merz
Make global topology constant in mdoutf
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2020-04-06
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecules...
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2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
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2020-02-14
Pascal Merz
Expand test coverage of exact continuation tests
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2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
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2020-02-14
Pascal Merz
Fix Parrinello-Rahman scaling on initial step (modular...
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2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
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2020-02-13
Pascal Merz
Fix checkNumberOfBondedInteractions bug
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2020-02-13
Pascal Merz
Expose vsite counting
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2020-02-05
Pascal Merz
Test PaddedVector to ArrayRef conversion
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2020-02-05
Pascal Merz
Minor improvements to vcm.cpp
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2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
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2020-01-31
Pascal Merz
Modular simulator: Allow for nullptr in element list...
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2020-01-31
Pascal Merz
StatePropagatorData: Make const box getters const functions
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2020-01-31
Pascal Merz
Make t_inputrec const in ComputeGlobalsElement
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2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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2019-12-12
Pascal Merz
Test for expected output files
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2019-12-12
Pascal Merz
Fix final configuration writing for modular simulator
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2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
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2019-10-30
Pascal Merz
Fix doxygen for modular simulator
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2019-10-30
Pascal Merz
Fix modular simulator documentation
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2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
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2019-10-23
Pascal Merz
Fix log writing (modular simulator)
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-23
Pascal Merz
Small improvement to EnergyElement (modular simulator)
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2019-10-22
Pascal Merz
Fix stop condition handling (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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2019-10-22
Pascal Merz
Fix DomDec step (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-01
Pascal Merz
Output correct kinetic at last step (modular simulator)
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2019-09-23
Pascal Merz
Parrinello-Rahman for md-vv
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2019-09-23
Pascal Merz
Parrinello-Rahman barostat for modular simulator (leap...
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2019-09-23
Pascal Merz
Zero pressure and virial tensors at beginning of step
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2019-09-23
Pascal Merz
Introduce FEP into modular simulator
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-23
Pascal Merz
Fix vrescale thermostat integral (modular simulator)
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2019-09-20
Pascal Merz
Fix restarts in modular simulator
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2019-09-20
Pascal Merz
Fix domdec for md-vv modular simulator
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2019-09-20
Pascal Merz
Run simulator equivalence tests in double precision...
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2019-09-18
Pascal Merz
v-rescale thermostat for modular simulator
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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-09-17
Pascal Merz
Fix position pinning for modular simulator
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2019-09-17
Pascal Merz
Fix modular simulator MPI bugs
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-17
Pascal Merz
Fix force element
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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2019-09-15
Pascal Merz
Introduce the modular simulator
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2019-09-12
Pascal Merz
Update modular simulator tests
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2019-09-10
Pascal Merz
CompositeSimulatorElement for the modular simulator
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2019-09-10
Pascal Merz
Coordinate Propagators
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2019-09-10
Pascal Merz
StatePropagatorData: Introduced const box accessor...
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2019-09-10
Pascal Merz
Add trivial const qualifiers to shellfc and EnergyOutput
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2019-09-10
Pascal Merz
Constraint element for the modular simulator
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2019-09-09
Pascal Merz
Domain decomposition and PME load balancing for modular...
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2019-09-07
Pascal Merz
Make pme_loadbal_do() independent of t_state
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2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
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2019-09-06
Pascal Merz
ComputeGlobalsElement for the modular simulator
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2019-09-05
Pascal Merz
Introduce topology class for modular simulator
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2019-09-05
Pascal Merz
Rename MicroState to StatePropagatorData for modular...
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