biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Respect user input for nstcomm
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
2020-12-05
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
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
2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
commit
|
commitdiff
|
tree
2020-08-07
Pascal Merz
Introduce GlobalCommunicationHelper
commit
|
commitdiff
|
tree
2020-08-07
Pascal Merz
Improve modular simulator builders
commit
|
commitdiff
|
tree
2020-08-07
Pascal Merz
Separate ISimulator interface and data
commit
|
commitdiff
|
tree
2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
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
2020-07-14
Pascal Merz
Separate energy data and element
commit
|
commitdiff
|
tree
2020-07-09
Pascal Merz
Divide default communicator from DD communicators
commit
|
commitdiff
|
tree
2020-07-08
Pascal Merz
Separate StatePropagatorData element
commit
|
commitdiff
|
tree
2020-07-07
Pascal Merz
Annotate modular simulator headers with exposure level
commit
|
commitdiff
|
tree
2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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
2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpointing
commit
|
commitdiff
|
tree
2020-04-23
Pascal Merz
Make boxdeformation independent of t_commrec
commit
|
commitdiff
|
tree
2020-04-22
Pascal Merz
Make init_dires 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
Make bonded interaction checking more robust (modular...
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
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
commit
|
commitdiff
|
tree
2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnnealing...
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
2020-04-06
Pascal Merz
Make bonded interaction checking more robust (modular...
commit
|
commitdiff
|
tree
2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Extract and expose function to determine whether molecules...
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
2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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
Fix checkNumberOfBondedInteractions bug
commit
|
commitdiff
|
tree
2020-02-13
Pascal Merz
Expose vsite counting
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Test PaddedVector to ArrayRef conversion
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Minor improvements to vcm.cpp
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
commit
|
commitdiff
|
tree
2020-01-31
Pascal Merz
Modular simulator: Allow for nullptr in element list...
commit
|
commitdiff
|
tree
2020-01-31
Pascal Merz
StatePropagatorData: Make const box getters const functions
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
2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
commit
|
commitdiff
|
tree
2019-10-30
Pascal Merz
Fix doxygen for modular simulator
commit
|
commitdiff
|
tree
2019-10-30
Pascal Merz
Fix modular simulator documentation
commit
|
commitdiff
|
tree
2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
commit
|
commitdiff
|
tree
2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Fix log writing (modular simulator)
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
commit
|
commitdiff
|
tree
next