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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
2019-09-05	Pascal Merz	Rename MicroState to StatePropagatorData for modular...	commit \| commitdiff \| tree
2019-09-05	Pascal Merz	Adapt inheritance intendation to uncrustify	commit \| commitdiff \| tree
2019-09-05	Pascal Merz	Make do_constrain_first() independent of t_state	commit \| commitdiff \| tree
2019-09-03	Pascal Merz	Introduce energy element for modular simulator	commit \| commitdiff \| tree
2019-08-28	Pascal Merz	Introduce MicroState for modular simulator	commit \| commitdiff \| tree
2019-08-28	Pascal Merz	Introduce signallers for modular integrator	commit \| commitdiff \| tree
2019-08-28	Pascal Merz	Introduce the main modular simulator interfaces and...	commit \| commitdiff \| tree
2019-08-12	Pascal Merz	Use new setenv function for energyoutput test	commit \| commitdiff \| tree
2019-08-05	Pascal Merz	Add trivial const qualifier to energy output	commit \| commitdiff \| tree
2019-08-05	Pascal Merz	Add const getter to MDAtoms	commit \| commitdiff \| tree
2019-08-05	Pascal Merz	Move ownership of kinetic energy object to ISimulator	commit \| commitdiff \| tree
2019-08-05	Pascal Merz	Added Simulator comparison test	commit \| commitdiff \| tree
2019-08-05	Pascal Merz	Introduce SimulatorBuilder	commit \| commitdiff \| tree
2019-08-02	Pascal Merz	Introduce Simulator base class	commit \| commitdiff \| tree
2019-07-31	Pascal Merz	Rename Simulator to LegacySimulator	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Get rid of clang-tidy warning in do_md/rerun/mimic	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Remove dependence of compute_globals on t_state	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Make relax_shell_flexcon independent of t_state	commit \| commitdiff \| tree
2019-07-09	Pascal Merz	Added trivial const qualifier to relax_shell_flexcon()	commit \| commitdiff \| tree
2019-07-09	Pascal Merz	Const qualifier for forces in update_coords	commit \| commitdiff \| tree
2019-07-01	Pascal Merz	Fix module detection for physical validation	commit \| commitdiff \| tree
2019-06-24	Pascal Merz	Make global topology constant in trajectory writing	commit \| commitdiff \| tree
2019-05-27	Pascal Merz	Clean up renamed simulator.h file	commit \| commitdiff \| tree
2019-05-25	Pascal Merz	Remove dependence of mdoutf_write_to_trajectory_files...	commit \| commitdiff \| tree
2019-05-25	Pascal Merz	Rename Integrator class	commit \| commitdiff \| tree
2019-05-16	Pascal Merz	Use Python 3	commit \| commitdiff \| tree
2018-12-10	Pascal Merz	Failproof signal conversion	commit \| commitdiff \| tree
2018-09-26	Pascal Merz	(Re-)fix typo in DD load balancing printing	commit \| commitdiff \| tree
2018-09-25	Pascal Merz	Remove obsolete braces in do_md()	commit \| commitdiff \| tree
2018-09-25	Pascal Merz	Remove rerun from do_md	commit \| commitdiff \| tree
2018-09-25	Pascal Merz	Remove unnecessary functionality from do_rerun	commit \| commitdiff \| tree
2018-09-25	Pascal Merz	Prepare rerun commit	commit \| commitdiff \| tree
2018-09-21	Pascal Merz	Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...	commit \| commitdiff \| tree
2018-09-18	Pascal Merz	Documentation fix: Rerun and nstlist	commit \| commitdiff \| tree
2018-09-18	Pascal Merz	Introduce stop handler	commit \| commitdiff \| tree
2018-09-18	Pascal Merz	Introduce checkpoint handler	commit \| commitdiff \| tree
2018-09-18	Pascal Merz	Introduce reset handler	commit \| commitdiff \| tree
2018-09-17	Pascal Merz	Fix typo in DD load balancing printing	commit \| commitdiff \| tree
2018-09-11	Pascal Merz	Added trivial const qualifiers	commit \| commitdiff \| tree
2018-09-11	Pascal Merz	Initialize total_vir and pres in init_md	commit \| commitdiff \| tree
2018-04-04	Pascal Merz	Move checkNumberOfBondedInteractions	commit \| commitdiff \| tree
2017-12-21	Pascal Merz	Documentation and fixes for physical validation	commit \| commitdiff \| tree
2017-11-22	Pascal Merz	Proof of concept: Physical validation suite	commit \| commitdiff \| tree

The ultimate molecular dynamics simulation package

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