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2021-06-10	Pascal Merz	Refactor temperature annealing	commit \| commitdiff \| tree
2021-06-10	Pascal Merz	Allow elements to schedule pre-step and post-step functions	commit \| commitdiff \| tree
2021-06-09	Pascal Merz	Prepare simulated annealing refactoring	commit \| commitdiff \| tree
2021-06-08	Pascal Merz	Unify FEP period setting	commit \| commitdiff \| tree
2021-06-07	Pascal Merz	Introduce Trotter decomposition / MTTK for modular...	commit \| commitdiff \| tree
2021-06-04	Pascal Merz	AWH data structures modular checkpointing	commit \| commitdiff \| tree
2021-06-04	Pascal Merz	Pull and AWH exact continuation tests	commit \| commitdiff \| tree
2021-06-03	Pascal Merz	Free energy history modular checkpointing	commit \| commitdiff \| tree
2021-06-03	Pascal Merz	Remove unneeded template keyword which trips up MSVC	commit \| commitdiff \| tree
2021-05-31	Pascal Merz	Introduce Andersen temperature coupling for modular...	commit \| commitdiff \| tree
2021-05-27	Pascal Merz	Clean up simulator algorithm	commit \| commitdiff \| tree
2021-05-26	Pascal Merz	Introduce domain decomposition notifications	commit \| commitdiff \| tree
2021-05-25	Pascal Merz	Split expanded ensemble function	commit \| commitdiff \| tree
2021-05-24	Pascal Merz	Add a const getter for the enerd struct to EnergyData	commit \| commitdiff \| tree
2021-05-24	Pascal Merz	Implement Berendsen and c-rescale pressure coupling...	commit \| commitdiff \| tree
2021-05-21	Pascal Merz	Expose DD distribution of free energy history	commit \| commitdiff \| tree
2021-05-21	Pascal Merz	Introduce frequency for CompositeSimulatorElement	commit \| commitdiff \| tree
2021-05-10	Pascal Merz	Clarify builder-time data, introduce simulation-time...	commit \| commitdiff \| tree
2021-05-06	Pascal Merz	Unify temperature and pressure coupling connection	commit \| commitdiff \| tree
2021-05-05	Pascal Merz	Allow elements to request local kinetic energy update	commit \| commitdiff \| tree
2021-05-05	Pascal Merz	Zero modular simulator total energy	commit \| commitdiff \| tree
2021-04-23	Pascal Merz	Prepare virial calculation for legacy md-vv pressure...	commit \| commitdiff \| tree
2021-04-21	Pascal Merz	Introduce TimeStep and Offset strong types	commit \| commitdiff \| tree
2021-04-16	Pascal Merz	Introduce position and velocity scaling propagators	commit \| commitdiff \| tree
2021-04-14	Pascal Merz	Implement Nose-Hoover thermostat for leap-frog modular...	commit \| commitdiff \| tree
2021-04-13	Pascal Merz	Fix check source	commit \| commitdiff \| tree
2021-04-12	Pascal Merz	Remove explicit dependency of EnergyData on thermostat...	commit \| commitdiff \| tree
2021-04-12	Pascal Merz	Allow thermostat to scale velocities before and after...	commit \| commitdiff \| tree
2021-04-11	Pascal Merz	Propagate from current rather than previous position	commit \| commitdiff \| tree
2021-04-07	Pascal Merz	Fatal error if options are incompatible with modular...	commit \| commitdiff \| tree
2021-04-02	Pascal Merz	Clarify connection of temperature / pressure coupling...	commit \| commitdiff \| tree
2021-03-10	Pascal Merz	Don't test for pressure in replica exchange regression	commit \| commitdiff \| tree
2021-03-03	Pascal Merz	Remove velocity from partially frozen atoms in md-vv	commit \| commitdiff \| tree
2021-02-26	Pascal Merz	Introduce GTest regression tests for replica exchange	commit \| commitdiff \| tree
2021-02-25	Pascal Merz	Increase multsim test flexibility, test multisim + DD	commit \| commitdiff \| tree
2021-02-25	Pascal Merz	Disable cos acceleration for non leap-frog code paths	commit \| commitdiff \| tree
2021-02-25	Pascal Merz	Fix testing of positions against reference data	commit \| commitdiff \| tree
2021-02-23	Pascal Merz	Fix multi-sim checkpoint writing bug	commit \| commitdiff \| tree
2021-02-18	Pascal Merz	Implement velocity terms for virtual sites	commit \| commitdiff \| tree
2021-02-17	Pascal Merz	Introduce test checking freeze groups	commit \| commitdiff \| tree
2021-02-16	Pascal Merz	Introduce virtual sites test	commit \| commitdiff \| tree
2021-02-15	Pascal Merz	Make the restraint history const during force calculation	commit \| commitdiff \| tree
2021-02-12	Pascal Merz	Move virtual site calculation	commit \| commitdiff \| tree
2021-02-11	Pascal Merz	Disable cos acceleration for non leap-frog code paths	commit \| commitdiff \| tree
2021-02-11	Pascal Merz	Allow specific diagonostic ignore for GCC only	commit \| commitdiff \| tree
2021-02-09	Pascal Merz	Re-fix md-vv Trotter kinetic energy and temperature	commit \| commitdiff \| tree
2021-02-09	Pascal Merz	Make temperature and pressure coupling enums enum classes	commit \| commitdiff \| tree
2021-01-27	Pascal Merz	Remove constant acceleration groups	commit \| commitdiff \| tree
2021-01-26	Pascal Merz	Enable grompp to read virtual_site1	commit \| commitdiff \| tree
2021-01-19	Pascal Merz	Fix modular simulator log writing in fresh simulation...	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
2020-12-07	Pascal Merz	Fix Nose-Hoover conserved energy	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	Fix kinetic energy and temperatures reporting	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
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