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alexxy/gromacs.git
2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-07-06
Roland Schulz
Modernize STL usage
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2020-07-06
Kevin Boyd
Avoid overflow in RNG
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2020-07-05
Gaurav Garg
Fix cycle counters for "comm.coord" and "Wait + Comm...
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2020-07-03
Joe Jordan
Use vector in atoms2md instead of pointer
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2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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2020-07-02
Christian Blau
Coordinate transformation on single RVecs
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2020-07-01
Roland Schulz
Simplify Iterators
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2020-07-01
Paul Bauer
Revert "Make everything run on Gitlab infrastructure."
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2020-07-01
Christian Blau
Updated the change management documentation
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2020-07-01
M. Eric Irrgang
Clean up simulatorbuilder.h
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2020-07-01
Paul Bauer
Disable failing builds for master branch
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2020-06-29
Paul Bauer
Make everything run on Gitlab infrastructure.
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2020-06-27
M. Eric Irrgang
Add missing ABI header.
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2020-06-26
ejjordan
Increase BD ulp tolerance to avoid spurious test failures
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2020-06-26
Roland Schulz
Change ArrayRef to use a proper iterator
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2020-06-26
Paul Bauer
Minor cleanup in gmx bar
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.add() for BoxDeformationHandle.
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2020-06-26
M. Eric Irrgang
Use TopologyData.
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2020-06-26
M. Eric Irrgang
Use IonSwapping parameter.
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2020-06-26
M. Eric Irrgang
Use CenterOfMassPulling
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2020-06-26
M. Eric Irrgang
Use ReplicaExchange member instead of build() argument.
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2020-06-26
M. Eric Irrgang
Use SimulatorModules parameter.
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2020-06-26
M. Eric Irrgang
Use InteractiveMD SimulatorBuilder parameter.
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2020-06-26
M. Eric Irrgang
Use LegacyInput.
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2020-06-26
M. Eric Irrgang
Use ConstraintsParam.
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2020-06-26
M. Eric Irrgang
Move Profiling parameter out of simulatorbuilder.build()
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2020-06-26
M. Eric Irrgang
Use SimulatorEnv
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2020-06-26
M. Eric Irrgang
Implement remaining SimulatorBuilder.add() methods.
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2020-06-26
M. Eric Irrgang
Interface for remaining SimulatorBuilder.add() methods.
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2020-06-26
ejjordan
Completely encapsulate membed logic in MembedHolder
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2020-06-26
Artem Zhmurov
Make holder for simulation configuration
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2020-06-26
Prashanth Kanduri
Use SimulatorStateData.
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2020-06-26
ejjordan
Add MembedHolder for SimulatorBuilder.
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2020-06-26
M. Eric Irrgang
SimulatorBuilder.add() for StopHandlerBuilder.
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.build()
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2020-06-26
Roland Schulz
MKL NULL->nullptr and remove dead code
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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-06-25
Mark Abraham
Restored the comment
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2020-06-25
Artem Zhmurov
Make cl_nbparam into a struct
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2020-06-24
Paul Bauer
Fix warning about needing config.h
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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-24
Berk Hess
Change grompp disres cost to linear
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2020-06-24
Roland Schulz
Fix OpenCL install
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2020-06-24
Artem Zhmurov
Fix minor nit-picks
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2020-06-24
Roland Schulz
Fix clFFT build without GMX_LOAD_PLUGINS
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2020-06-23
Roland Schulz
Don't print pygments error
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2020-06-23
Pascal Merz
Refactor simulator comparison tests
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2020-06-23
Mark Abraham
WIP: Finish removing compile_cpp_as_cuda
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2020-06-23
Joe Jordan
Remove some headers from install targets
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2020-06-23
Berk Hess
Add virtual site with one constructing atom
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2020-06-23
Kevin Boyd
[WIP] Run regression tests under ASAN
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2020-06-22
Artem Zhmurov
Remove DeviceStream include from GPU traits
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2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
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2020-06-22
M. Eric Irrgang
Use Gromacs::gmx target to hint gmxapi tests.
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2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
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2020-06-18
Pascal Merz
Modular simulator: Separate trajectory element and...
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2020-06-18
Paul Bauer
Fix missing #include <string>
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2020-06-18
Christoph Junghans
cmake: export gmx target
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2020-06-18
Berk Hess
Convert t_forcetable to C++
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2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-06-17
Pascal Merz
Fix style errors in modular simulator propagator
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2020-06-16
M. Eric Irrgang
Improve pytest output handling.
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2020-06-15
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-12
Artem Zhmurov
Replace compile_cpp_as_cuda(...) with CUDA runtime...
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2020-06-11
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-10
Erik Lindahl
Replace automatic rdtscp checks with boolean option
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2020-06-09
Erik Lindahl
Avoid using AUTO settings in CI builds
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2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
Paul Bauer
Extract COM handling from trjconv
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
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2020-06-08
Artem Zhmurov
Unify VdW and Electrostatic kernel enumerations in...
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2020-06-05
Artem Zhmurov
Move calculation of kinetic energy to md_support
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2020-06-05
Berk Hess
Remove COM from SETTLE
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2020-06-05
Paul Bauer
Use moltype directly for obtaining residueAtomRanges
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2020-06-05
Paul Bauer
Fix failing webpage build
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2020-06-04
Artem Zhmurov
Make a error message less confusing
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2020-06-04
Paul Bauer
Add ability to chose regressiontest commit and branch
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2020-06-04
Artem Zhmurov
Cool quote
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2020-06-03
Berk Hess
Fix missing PBC in SHAKE
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2020-06-03
Erik Lindahl
Remove 'register' storage class in clFFT
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2020-06-03
Berk Hess
Turn SettleData into a class
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2020-06-03
Gilles Gouaillardet
nonbonded-benchmark: run combrule=none when the -all...
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2020-06-02
Paul Bauer
Add function to get residue start and end
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2020-06-01
Mark Abraham
Fix atomics configure test
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2020-05-29
Mark Abraham
Make Cygwin build work
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2020-05-29
Paul Bauer
Add test for InteractionList
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2020-05-29
M. Eric Irrgang
Handle arbitrary doxygen versions in Docker image build...
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2020-05-29
Artem Zhmurov
Unify initialization of GPU and CPU SETTLE
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2020-05-28
M. Eric Irrgang
Remove unused (and broken) image from Docker image...
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2020-05-28
M. Eric Irrgang
Docker image builds: simplify doxygen version handling.
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2020-05-28
M. Eric Irrgang
Docker image builds: move doxygen handling to a separat...
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2020-05-26
M. Eric Irrgang
Extend MPI ensemble testing for gmxapi.
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2020-05-26
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-26
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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