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2021-06-08	Pascal Merz	Unify FEP period setting	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Add hasPerturbedChargeIn14Interaction to atomInfo bits	commit \| commitdiff \| tree
2021-06-07	Pascal Merz	Introduce Trotter decomposition / MTTK for modular...	commit \| commitdiff \| tree
2021-06-07	Paul Bauer	Use enum class for checkpoint version	commit \| commitdiff \| tree
2021-06-07	Mark Abraham	Make LocalTopologyChecker class and hide implementation...	commit \| commitdiff \| tree
2021-06-04	Pascal Merz	AWH data structures modular checkpointing	commit \| commitdiff \| tree
2021-06-03	Pascal Merz	Remove unneeded template keyword which trips up MSVC	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Move the code of what will later implement LocalTopologyChecker	commit \| commitdiff \| tree
2021-05-21	Pascal Merz	Expose DD distribution of free energy history	commit \| commitdiff \| tree
2021-04-26	ejjordan	Apply clang-tidy11 to correlationfunctions	commit \| commitdiff \| tree
2021-04-21	Joe Jordan	Rename some enum names in ModuleMultiThread	commit \| commitdiff \| tree
2021-04-20	ejjordan	Apply clang-tidy11 to gmxana files with no dependencies	commit \| commitdiff \| tree
2021-04-19	ejjordan	clang-tidy-11 fixes for options	commit \| commitdiff \| tree
2021-04-19	ejjordan	clang-tidy-11 fixes for hardware	commit \| commitdiff \| tree
2021-04-16	Paul Bauer	Fix AWH input reading	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Pass cFREEZE and cTC to update after DD partitioning	commit \| commitdiff \| tree
2021-04-12	Mark Abraham	Improve docs and naming for MdModulesNotifiers	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
2021-03-08	Mark Abraham	Revert "Use std::aligned_alloc"	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
2021-02-20	Artem Zhmurov	Set temperature scaling groups upon construction of...	commit \| commitdiff \| tree
2021-02-09	Pascal Merz	Re-fix md-vv Trotter kinetic energy and temperature	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Fix handling of tip4p in pdb2gmx	commit \| commitdiff \| tree
2021-01-29	Artem Zhmurov	Rmove dependency on Constraints object from compute_globals...	commit \| commitdiff \| tree
2021-01-27	Pascal Merz	Remove constant acceleration groups	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
2021-01-05	Kevin Boyd	Fix broken random seed generation.	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	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
2020-11-24	Mark Abraham	Stop GoogleTest requiring ancient CMake minimum versions	commit \| commitdiff \| tree
2020-11-10	Pascal Merz	Fix MTTK constant energy bugs	commit \| commitdiff \| tree
2020-09-30	Joe Jordan	Add nblib sample script	commit \| commitdiff \| tree
2020-09-30	Pascal Merz	Regression-test-style Google tests for FEP	commit \| commitdiff \| tree
2020-09-27	Pascal Merz	Roll back "Ensure the modular simulator runs only when...	commit \| commitdiff \| tree
2020-09-23	Pascal Merz	Access write checkpoint functionality directly	commit \| commitdiff \| tree
2020-09-23	Mark Abraham	Permit comparison of only first frames	commit \| commitdiff \| tree
2020-09-18	M. Eric Irrgang	Document a Mdrunner::BuilderImplementation member.	commit \| commitdiff \| tree
2020-09-09	M. Eric Irrgang	Explicitly include STL headers used in test.	commit \| commitdiff \| tree
2020-09-07	Pascal Merz	Make EnergyOutput::addDataAtEnergyStep independent...	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
2020-08-08	Mark Abraham	Fix typo in docs	commit \| commitdiff \| tree
2020-08-07	Pascal Merz	Introduce GlobalCommunicationHelper	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
2020-07-15	Mark Abraham	Divide default communicator from DD communicators	commit \| commitdiff \| tree
2020-07-08	Mark Abraham	Fix issues found with clang-tidy	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
2020-04-23	Pascal Merz	Make boxdeformation 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	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	Make global topology const in minimization	commit \| commitdiff \| tree
2020-04-06	Pascal Merz	Make global topology constant in mdoutf	commit \| commitdiff \| tree
2020-04-03	Pascal Merz	Fix expanded ensemble on checkpoint restarts	commit \| commitdiff \| tree
2020-03-09	M. Eric Irrgang	Consolidate logic for whether to use ModularSimulator.	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
2020-02-21	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	Expose vsite counting	commit \| commitdiff \| tree
2020-01-31	Pascal Merz	Modular simulator: Allow for nullptr in element list...	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
2019-10-30	Pascal Merz	Fix doxygen for modular simulator	commit \| commitdiff \| tree
2019-10-23	Pascal Merz	Fix log writing (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
2019-09-23	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	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
2019-09-17	Pascal Merz	Minor tweaks to sum_dhdl and setCurrentLambdasLocal	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	CompositeSimulatorElement 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
2019-08-28	Pascal Merz	Introduce MicroState for modular simulator	commit \| commitdiff \| tree
2019-08-05	Pascal Merz	Add trivial const qualifier to energy output	commit \| commitdiff \| tree
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