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2021-01-27	Pascal Merz	Remove constant acceleration groups	commit \| commitdiff \| tree
2021-01-12	Pascal Merz	Make inputrec const at simulator level (leaves some...	commit \| commitdiff \| tree
2021-01-11	Pascal Merz	Fix copyright year	commit \| commitdiff \| tree
2021-01-08	Pascal Merz	Make inputrec const everywhere in modular simulator	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Fix periodic actions test	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Add trivial const qualifiers for inputrec	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Simplify test mdp handling	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Reduce code duplication between Berendsen and c-rescale...	commit \| commitdiff \| tree
2021-01-07	Pascal Merz	Respect user input for nstcomm	commit \| commitdiff \| tree
2021-01-06	Pascal Merz	Remove misleading const qualifier for inputrec in expanded...	commit \| commitdiff \| tree
2021-01-06	Pascal Merz	Fix lambda printing const qualifier	commit \| commitdiff \| tree
2020-12-11	Pascal Merz	Restrict force frame comparison for FEP tests	commit \| commitdiff \| tree
2020-12-11	Pascal Merz	Fix trx frame reading from modular simulator checkpoint...	commit \| commitdiff \| tree
2020-12-09	Pascal Merz	Fix and activate tests for kv-tree checkpoint functions	commit \| commitdiff \| tree
2020-12-09	Pascal Merz	Fix dump of checkpoint files	commit \| commitdiff \| tree
2020-12-05	Pascal Merz	Clarify checkpoint mismatch error, and enable in release	commit \| commitdiff \| tree
2020-12-04	Pascal Merz	Relax simulator comparison tests	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Print energy conservation in modular simulator	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Fixes post submit broken by 05f02ab82	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Separate simulator comparison tests	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Fix error when using simulator test with pre-defined...	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Modular simulator: Disable invalid code paths	commit \| commitdiff \| tree
2020-11-10	Pascal Merz	Fix MTTK constant energy bugs	commit \| commitdiff \| tree
2020-10-05	Pascal Merz	Fix ForceBuffers compiler warning	commit \| commitdiff \| tree
2020-10-01	Pascal Merz	Update modular simulator docs	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Regression-test-style Google tests for FEP	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Fix bug resetting mdatoms masses to lambda=0 state	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Fix #3655	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Fix #3694	commit \| commitdiff \| tree
2020-09-29	Pascal Merz	Fix bug resetting mdatoms masses to lambda=0 state	commit \| commitdiff \| tree
2020-09-27	Pascal Merz	Compare trajectories to reference data	commit \| commitdiff \| tree
2020-09-27	Pascal Merz	Roll back "Ensure the modular simulator runs only when...	commit \| commitdiff \| tree
2020-09-25	Pascal Merz	Replace FramesToCompare enum by MaxNumFrames	commit \| commitdiff \| tree
2020-09-23	Pascal Merz	Access write checkpoint functionality directly	commit \| commitdiff \| tree
2020-09-23	Pascal Merz	Implement Berendsen thermostat for modular simulator	commit \| commitdiff \| tree
2020-09-21	Pascal Merz	Checkpointdata DD followup	commit \| commitdiff \| tree
2020-09-18	Pascal Merz	Refactor v-rescale thermostat to allow for other algorithms	commit \| commitdiff \| tree
2020-09-17	Pascal Merz	Rename VRescaleThermostat to VelocityScalingTemperatureCoupling	commit \| commitdiff \| tree
2020-09-16	Pascal Merz	Implement modular checkpointing	commit \| commitdiff \| tree
2020-09-08	Pascal Merz	Make legacy energy elements use CheckpointData	commit \| commitdiff \| tree
2020-09-08	Pascal Merz	Remove dependency of EnergyData on t_state	commit \| commitdiff \| tree
2020-09-07	Pascal Merz	Make EnergyOutput::addDataAtEnergyStep independent...	commit \| commitdiff \| tree
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
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