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Refactor PME tests for better usability
2021-10-06
Pascal Merz
Implement pull for modular simulator
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2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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2021-07-07
Pascal Merz
Fix modular simulator MTTK
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2021-06-30
Pascal Merz
Use MDP database for simulator equivalence tests
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2021-06-18
Pascal Merz
Introduce ReferenceTemperatureManager
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2021-06-16
Pascal Merz
Prepare free energy element for external FEP state...
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2021-06-10
Pascal Merz
Refactor temperature annealing
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2021-06-10
Pascal Merz
Allow elements to schedule pre-step and post-step functions
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2021-06-09
Pascal Merz
Prepare simulated annealing refactoring
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2021-06-08
Pascal Merz
Unify FEP period setting
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2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
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2021-06-04
Pascal Merz
AWH data structures modular checkpointing
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2021-06-04
Pascal Merz
Pull and AWH exact continuation tests
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2021-06-03
Pascal Merz
Free energy history modular checkpointing
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2021-06-03
Pascal Merz
Remove unneeded template keyword which trips up MSVC
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2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
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2021-05-27
Pascal Merz
Clean up simulator algorithm
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2021-05-26
Pascal Merz
Introduce domain decomposition notifications
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2021-05-25
Pascal Merz
Split expanded ensemble function
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2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
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2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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2021-05-21
Pascal Merz
Expose DD distribution of free energy history
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2021-05-21
Pascal Merz
Introduce frequency for CompositeSimulatorElement
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2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
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2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
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2021-05-05
Pascal Merz
Allow elements to request local kinetic energy update
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2021-05-05
Pascal Merz
Zero modular simulator total energy
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2021-04-23
Pascal Merz
Prepare virial calculation for legacy md-vv pressure...
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2021-04-21
Pascal Merz
Introduce TimeStep and Offset strong types
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2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
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2021-04-13
Pascal Merz
Fix check source
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2021-04-12
Pascal Merz
Remove explicit dependency of EnergyData on thermostat...
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2021-04-12
Pascal Merz
Allow thermostat to scale velocities before and after...
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2021-04-11
Pascal Merz
Propagate from current rather than previous position
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2021-04-07
Pascal Merz
Fatal error if options are incompatible with modular...
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2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
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2021-03-10
Pascal Merz
Don't test for pressure in replica exchange regression
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2021-03-03
Pascal Merz
Remove velocity from partially frozen atoms in md-vv
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2021-02-26
Pascal Merz
Introduce GTest regression tests for replica exchange
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2021-02-25
Pascal Merz
Increase multsim test flexibility, test multisim + DD
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2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2021-02-25
Pascal Merz
Fix testing of positions against reference data
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2021-02-23
Pascal Merz
Fix multi-sim checkpoint writing bug
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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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2021-02-17
Pascal Merz
Introduce test checking freeze groups
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2021-02-16
Pascal Merz
Introduce virtual sites test
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2021-02-15
Pascal Merz
Make the restraint history const during force calculation
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2021-02-12
Pascal Merz
Move virtual site calculation
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2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2021-02-11
Pascal Merz
Allow specific diagonostic ignore for GCC only
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2021-02-09
Pascal Merz
Re-fix md-vv Trotter kinetic energy and temperature
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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2021-01-11
Pascal Merz
Fix copyright year
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2021-01-08
Pascal Merz
Make inputrec const everywhere in modular simulator
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2021-01-07
Pascal Merz
Fix periodic actions test
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2021-01-07
Pascal Merz
Add trivial const qualifiers for inputrec
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2021-01-07
Pascal Merz
Simplify test mdp handling
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2021-01-07
Pascal Merz
Reduce code duplication between Berendsen and c-rescale...
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2021-01-07
Pascal Merz
Respect user input for nstcomm
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2021-01-06
Pascal Merz
Remove misleading const qualifier for inputrec in expanded...
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2021-01-06
Pascal Merz
Fix lambda printing const qualifier
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2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
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2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
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2020-12-09
Pascal Merz
Fix and activate tests for kv-tree checkpoint functions
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2020-12-09
Pascal Merz
Fix dump of checkpoint files
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2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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2020-12-05
Pascal Merz
Clarify checkpoint mismatch error, and enable in release
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2020-12-04
Pascal Merz
Relax simulator comparison tests
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2020-12-02
Pascal Merz
Print energy conservation in modular simulator
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2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
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2020-12-02
Pascal Merz
Separate simulator comparison tests
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2020-12-02
Pascal Merz
Fix error when using simulator test with pre-defined...
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2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
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2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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2020-10-05
Pascal Merz
Fix ForceBuffers compiler warning
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2020-10-01
Pascal Merz
Update modular simulator docs
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2020-09-30
Pascal Merz
Regression-test-style Google tests for FEP
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-30
Pascal Merz
Fix #3655
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2020-09-30
Pascal Merz
Fix #3694
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2020-09-29
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-27
Pascal Merz
Compare trajectories to reference data
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2020-09-27
Pascal Merz
Roll back "Ensure the modular simulator runs only when...
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2020-09-25
Pascal Merz
Replace FramesToCompare enum by MaxNumFrames
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2020-09-23
Pascal Merz
Access write checkpoint functionality directly
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2020-09-23
Pascal Merz
Implement Berendsen thermostat for modular simulator
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2020-09-21
Pascal Merz
Checkpointdata DD followup
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2020-09-18
Pascal Merz
Refactor v-rescale thermostat to allow for other algorithms
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2020-09-17
Pascal Merz
Rename VRescaleThermostat to VelocityScalingTemperatureCoupling
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2020-09-16
Pascal Merz
Implement modular checkpointing
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2020-09-08
Pascal Merz
Make legacy energy elements use CheckpointData
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2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpointing
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