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Add nblib sample script
2020-09-30
Joe Jordan
Add nblib sample script
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2020-09-30
Pascal Merz
Regression-test-style Google tests for FEP
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2020-09-27
Pascal Merz
Roll back "Ensure the modular simulator runs only when...
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2020-09-23
Pascal Merz
Access write checkpoint functionality directly
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2020-09-23
Mark Abraham
Permit comparison of only first frames
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2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
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2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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2020-09-04
Pascal Merz
Introduce CheckpointData
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2020-09-03
Pascal Merz
Remove unnecessary friend declaration
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2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
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2020-08-17
Pascal Merz
Use proper doxygen tags in modular simulator
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2020-08-08
Mark Abraham
Fix typo in docs
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2020-08-07
Pascal Merz
Introduce GlobalCommunicationHelper
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2020-07-17
Pascal Merz
Introduce modular simulator exceptions
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2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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2020-07-15
Mark Abraham
Divide default communicator from DD communicators
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2020-07-08
Mark Abraham
Fix issues found with clang-tidy
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2020-06-23
Pascal Merz
Refactor simulator comparison tests
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2020-06-18
Pascal Merz
Modular simulator: Separate trajectory element and...
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2020-06-17
Pascal Merz
Fix style errors in modular simulator propagator
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2020-04-23
Pascal Merz
Make boxdeformation independent of t_commrec
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2020-04-17
Pascal Merz
Make global topology const in ISimulator
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-07
Pascal Merz
Merge force and shellFC elements
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2020-04-07
Pascal Merz
Make global topology const in minimization
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2020-04-06
Pascal Merz
Make global topology constant in mdoutf
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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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
Correct for skewed box in non-DD modular simulator
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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
Move modular simulator decision before checkpoint loading
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2020-02-13
Pascal Merz
Expose vsite counting
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2020-01-31
Pascal Merz
Make t_inputrec const in ComputeGlobalsElement
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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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2019-10-23
Pascal Merz
Fix log writing (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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2019-09-20
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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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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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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