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Disable cos acceleration for non leap-frog code paths
2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecules...
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2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
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2020-02-14
Pascal Merz
Expand test coverage of exact continuation tests
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2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
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2020-02-14
Pascal Merz
Fix Parrinello-Rahman scaling on initial step (modular...
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2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
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2020-02-13
Pascal Merz
Fix checkNumberOfBondedInteractions bug
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2020-02-13
Pascal Merz
Expose vsite counting
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2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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2019-12-12
Pascal Merz
Test for expected output files
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2019-12-12
Pascal Merz
Fix final configuration writing for modular simulator
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2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
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2019-10-30
Pascal Merz
Fix doxygen for modular simulator
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2019-10-30
Pascal Merz
Fix modular simulator documentation
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2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
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2019-10-23
Pascal Merz
Fix log writing (modular simulator)
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-23
Pascal Merz
Small improvement to EnergyElement (modular simulator)
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2019-10-22
Pascal Merz
Fix stop condition handling (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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2019-10-22
Pascal Merz
Fix DomDec step (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-01
Pascal Merz
Output correct kinetic at last step (modular simulator)
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2019-09-23
Pascal Merz
Parrinello-Rahman for md-vv
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2019-09-23
Pascal Merz
Parrinello-Rahman barostat for modular simulator (leap...
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2019-09-23
Pascal Merz
Zero pressure and virial tensors at beginning of step
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2019-09-23
Pascal Merz
Introduce FEP into modular simulator
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-23
Pascal Merz
Fix vrescale thermostat integral (modular simulator)
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2019-09-20
Pascal Merz
Fix restarts in modular simulator
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2019-09-20
Pascal Merz
Fix domdec for md-vv modular simulator
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2019-09-20
Pascal Merz
Run simulator equivalence tests in double precision...
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2019-09-18
Pascal Merz
v-rescale thermostat for modular simulator
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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-09-17
Pascal Merz
Fix position pinning for modular simulator
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2019-09-17
Pascal Merz
Fix modular simulator MPI bugs
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-17
Pascal Merz
Fix force element
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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2019-09-15
Pascal Merz
Introduce the modular simulator
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2019-09-12
Pascal Merz
Update modular simulator tests
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2019-09-10
Pascal Merz
CompositeSimulatorElement for the modular simulator
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2019-09-10
Pascal Merz
Coordinate Propagators
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2019-09-10
Pascal Merz
StatePropagatorData: Introduced const box accessor...
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2019-09-10
Pascal Merz
Add trivial const qualifiers to shellfc and EnergyOutput
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2019-09-10
Pascal Merz
Constraint element for the modular simulator
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2019-09-09
Pascal Merz
Domain decomposition and PME load balancing for modular...
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2019-09-07
Pascal Merz
Make pme_loadbal_do() independent of t_state
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2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
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2019-09-06
Pascal Merz
ComputeGlobalsElement for the modular simulator
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2019-09-05
Pascal Merz
Introduce topology class for modular simulator
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2019-09-05
Pascal Merz
Rename MicroState to StatePropagatorData for modular...
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2019-09-05
Pascal Merz
Adapt inheritance intendation to uncrustify
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2019-09-05
Pascal Merz
Make do_constrain_first() independent of t_state
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2019-09-03
Pascal Merz
Introduce energy element for modular simulator
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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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2019-08-28
Pascal Merz
Introduce signallers for modular integrator
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2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
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2019-08-12
Pascal Merz
Use new setenv function for energyoutput test
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2019-08-05
Pascal Merz
Add trivial const qualifier to energy output
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2019-08-05
Pascal Merz
Add const getter to MDAtoms
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-05
Pascal Merz
Added Simulator comparison test
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2019-08-05
Pascal Merz
Introduce SimulatorBuilder
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2019-08-02
Pascal Merz
Introduce Simulator base class
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-11
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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2019-07-09
Pascal Merz
Added trivial const qualifier to relax_shell_flexcon()
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2019-07-09
Pascal Merz
Const qualifier for forces in update_coords
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2019-07-01
Pascal Merz
Fix module detection for physical validation
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2019-06-24
Pascal Merz
Make global topology constant in trajectory writing
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2019-05-27
Pascal Merz
Clean up renamed simulator.h file
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2019-05-25
Pascal Merz
Remove dependence of mdoutf_write_to_trajectory_files...
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2019-05-25
Pascal Merz
Rename Integrator class
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2019-05-16
Pascal Merz
Use Python 3
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2018-12-10
Pascal Merz
Failproof signal conversion
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2018-09-26
Pascal Merz
(Re-)fix typo in DD load balancing printing
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2018-09-25
Pascal Merz
Remove obsolete braces in do_md()
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2018-09-25
Pascal Merz
Remove rerun from do_md
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2018-09-25
Pascal Merz
Remove unnecessary functionality from do_rerun
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2018-09-25
Pascal Merz
Prepare rerun commit
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2018-09-21
Pascal Merz
Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...
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2018-09-18
Pascal Merz
Documentation fix: Rerun and nstlist
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2018-09-18
Pascal Merz
Introduce stop handler
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