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2020-09-06	Pascal Merz	Prepare legacy checkpoint for modular simulator checkpointing	commit \| commitdiff \| tree
2020-09-06	Pascal Merz	Modular simulator: Simplify velocity update dispatch	commit \| commitdiff \| tree
2020-09-04	Pascal Merz	Introduce CheckpointData	commit \| commitdiff \| tree
2020-09-03	Pascal Merz	Remove unnecessary friend declaration	commit \| commitdiff \| tree
2020-09-03	Pascal Merz	Make dd_collect_vec independent of t_state	commit \| commitdiff \| tree
2020-08-17	Pascal Merz	Use proper doxygen tags in modular simulator	commit \| commitdiff \| tree
2020-08-16	Pascal Merz	Modular simulator: Don't wrap std::function in unique_ptr	commit \| commitdiff \| tree
2020-08-14	Pascal Merz	Introduce flexible ModularSimulatorAlgorithmBuilder...	commit \| commitdiff \| tree
2020-08-07	Pascal Merz	Introduce GlobalCommunicationHelper	commit \| commitdiff \| tree
2020-08-07	Pascal Merz	Improve modular simulator builders	commit \| commitdiff \| tree
2020-08-07	Pascal Merz	Separate ISimulator interface and data	commit \| commitdiff \| tree
2020-07-18	Pascal Merz	Follow up to "Separate StatePropagatorData element...	commit \| commitdiff \| tree
2020-07-17	Pascal Merz	Introduce modular simulator exceptions	commit \| commitdiff \| tree
2020-07-15	Pascal Merz	Separate Element from FreeEnergyPerturbationData	commit \| commitdiff \| tree
2020-07-14	Pascal Merz	Separate energy data and element	commit \| commitdiff \| tree
2020-07-09	Pascal Merz	Divide default communicator from DD communicators	commit \| commitdiff \| tree
2020-07-08	Pascal Merz	Separate StatePropagatorData element	commit \| commitdiff \| tree
2020-07-07	Pascal Merz	Annotate modular simulator headers with exposure level	commit \| commitdiff \| tree
2020-07-03	Pascal Merz	Separate ModularSimulator and ModularSimulatorAlgorithm	commit \| commitdiff \| tree
2020-06-23	Pascal Merz	Refactor simulator comparison tests	commit \| commitdiff \| tree
2020-06-18	Pascal Merz	Modular simulator: Separate trajectory element and...	commit \| commitdiff \| tree
2020-06-17	Pascal Merz	Fix style errors in modular simulator propagator	commit \| commitdiff \| tree
2020-05-04	Pascal Merz	Catch errors in v-rescale and Parrinello-Rahman checkpointing	commit \| commitdiff \| tree
2020-04-23	Pascal Merz	Make boxdeformation independent of t_commrec	commit \| commitdiff \| tree
2020-04-22	Pascal Merz	Make init_dires independent of t_commrec	commit \| commitdiff \| tree
2020-04-17	Pascal Merz	Make global topology const in ISimulator	commit \| commitdiff \| tree
2020-04-14	Pascal Merz	Make bonded interaction checking more robust (modular...	commit \| commitdiff \| tree
2020-04-14	Pascal Merz	Reintroduce LJ Ewald tables	commit \| commitdiff \| tree
2020-04-07	Pascal Merz	Merge force and shellFC elements	commit \| commitdiff \| tree
2020-04-07	Pascal Merz	Require explicit MPI_COMM for gmx_bcast and gmx_barrier	commit \| commitdiff \| tree
2020-04-07	Pascal Merz	Make global topology constant in energyOutput.printAnnealing...	commit \| commitdiff \| tree
2020-04-07	Pascal Merz	Make global topology const in minimization	commit \| commitdiff \| tree
2020-04-06	Pascal Merz	Make global topology constant in mdoutf	commit \| commitdiff \| tree
2020-04-06	Pascal Merz	Make bonded interaction checking more robust (modular...	commit \| commitdiff \| tree
2020-04-03	Pascal Merz	Fix expanded ensemble on checkpoint restarts	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Loosen gmxapi stopsignaler test	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Use legacy code path for t_graph (modular simulator)	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Extract and expose function to determine whether molecules...	commit \| commitdiff \| tree
2020-02-26	Pascal Merz	Fix constraint contribution to dhdl (modular simulator)	commit \| commitdiff \| tree
2020-02-26	Pascal Merz	Fix calculation of reciprocal terms in rerun	commit \| commitdiff \| tree
2020-02-24	Pascal Merz	Use ArrayRef in compute_globals	commit \| commitdiff \| tree
2020-02-21	Pascal Merz	Use legacy code path for NMR restraints (modular simulator)	commit \| commitdiff \| tree
2020-02-21	Pascal Merz	Correct for skewed box in non-DD modular simulator	commit \| commitdiff \| tree
2020-02-14	Pascal Merz	Expand test coverage of exact continuation tests	commit \| commitdiff \| tree
2020-02-14	Pascal Merz	Fix reading of checkpoints with Parrinello-Rahman ...	commit \| commitdiff \| tree
2020-02-14	Pascal Merz	Fix Parrinello-Rahman scaling on initial step (modular...	commit \| commitdiff \| tree
2020-02-14	Pascal Merz	Move modular simulator decision before checkpoint loading	commit \| commitdiff \| tree
2020-02-13	Pascal Merz	Fix checkNumberOfBondedInteractions bug	commit \| commitdiff \| tree
2020-02-13	Pascal Merz	Expose vsite counting	commit \| commitdiff \| tree
2020-02-05	Pascal Merz	Test PaddedVector to ArrayRef conversion	commit \| commitdiff \| tree
2020-02-05	Pascal Merz	Minor improvements to vcm.cpp	commit \| commitdiff \| tree
2020-02-05	Pascal Merz	Merge VV implementations of ComputeGlobalsElement	commit \| commitdiff \| tree
2020-01-31	Pascal Merz	Modular simulator: Allow for nullptr in element list...	commit \| commitdiff \| tree
2020-01-31	Pascal Merz	StatePropagatorData: Make const box getters const functions	commit \| commitdiff \| tree
2020-01-31	Pascal Merz	Make t_inputrec const in ComputeGlobalsElement	commit \| commitdiff \| tree
2019-12-17	Pascal Merz	Fix exact continuation modular simulator	commit \| commitdiff \| tree
2019-12-12	Pascal Merz	Test for expected output files	commit \| commitdiff \| tree
2019-12-12	Pascal Merz	Fix final configuration writing for modular simulator	commit \| commitdiff \| tree
2019-10-31	Pascal Merz	Check for contradicting environment variables (modular...	commit \| commitdiff \| tree
2019-10-30	Pascal Merz	Fix doxygen for modular simulator	commit \| commitdiff \| tree
2019-10-30	Pascal Merz	Fix modular simulator documentation	commit \| commitdiff \| tree
2019-10-29	Pascal Merz	Fix compatibility check of modular simulator	commit \| commitdiff \| tree
2019-10-27	Pascal Merz	Enable forced rotation for modular simulator	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Correct for skewed box before domain decomposition...	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Fix log writing (modular simulator)	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Adapt enum to style convention (modular simulator)	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Small improvement to EnergyElement (modular simulator)	commit \| commitdiff \| tree
2019-10-22	Pascal Merz	Fix stop condition handling (modular simulator)	commit \| commitdiff \| tree
2019-10-22	Pascal Merz	Fix signal propagation (modular simulator)	commit \| commitdiff \| tree
2019-10-22	Pascal Merz	Fix DomDec step (modular simulator)	commit \| commitdiff \| tree
2019-10-22	Pascal Merz	Fix PmeLoadBalanceHelper initialization (modular simulator)	commit \| commitdiff \| tree
2019-10-01	Pascal Merz	Output correct kinetic at last step (modular simulator)	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Parrinello-Rahman for md-vv	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Parrinello-Rahman barostat for modular simulator (leap...	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Zero pressure and virial tensors at beginning of step	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Introduce FEP into modular simulator	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Make CheckpointHelper safer and easier to use	commit \| commitdiff \| tree
2019-09-23	Pascal Merz	Fix vrescale thermostat integral (modular simulator)	commit \| commitdiff \| tree
2019-09-20	Pascal Merz	Fix restarts in modular simulator	commit \| commitdiff \| tree
2019-09-20	Pascal Merz	Fix domdec for md-vv modular simulator	commit \| commitdiff \| tree
2019-09-20	Pascal Merz	Run simulator equivalence tests in double precision...	commit \| commitdiff \| tree
2019-09-18	Pascal Merz	v-rescale thermostat for modular simulator	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Minor tweaks to sum_dhdl and setCurrentLambdasLocal	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix position pinning for modular simulator	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix modular simulator MPI bugs	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Make modular simulator the default code path for md...	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix force element	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Enable checkpointing for modular simulator	commit \| commitdiff \| tree
2019-09-15	Pascal Merz	Introduce the modular simulator	commit \| commitdiff \| tree
2019-09-12	Pascal Merz	Update modular simulator tests	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	CompositeSimulatorElement for the modular simulator	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	Coordinate Propagators	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	StatePropagatorData: Introduced const box accessor...	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	Add trivial const qualifiers to shellfc and EnergyOutput	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	Constraint element for the modular simulator	commit \| commitdiff \| tree
2019-09-09	Pascal Merz	Domain decomposition and PME load balancing for modular...	commit \| commitdiff \| tree
2019-09-07	Pascal Merz	Make pme_loadbal_do() independent of t_state	commit \| commitdiff \| tree
2019-09-07	Pascal Merz	ForceElement and ShellFCElement for the modular simulator	commit \| commitdiff \| tree
2019-09-06	Pascal Merz	ComputeGlobalsElement for the modular simulator	commit \| commitdiff \| tree
2019-09-05	Pascal Merz	Introduce topology class for modular simulator	commit \| commitdiff \| tree
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