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alexxy/gromacs.git
2020-08-06
Mark Abraham
Update minimum tested CUDA to 11.0
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2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-08-04
Alan Gray
Fix compilation issue: pass variable of expected type...
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2020-08-03
M. Eric Irrgang
Prevent failed commandline_operation from publishing...
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2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
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2020-08-03
M. Eric Irrgang
Use importlib_resources in Python 3.6 images.
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2020-07-31
M. Eric Irrgang
Normalize docker image names.
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2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
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2020-07-31
M. Eric Irrgang
Improve install docs links.
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-31
Berk Hess
Move foreign potential energy accumulation
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2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
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2020-07-30
M. Eric Irrgang
Remove disabled test for superseded feature.
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2020-07-30
M. Eric Irrgang
Ignore a generated file.
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2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declara...
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2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
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2020-07-29
Artem Zhmurov
Revert c++-17 features that are not supported by CUDA...
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2020-07-29
Artem Zhmurov
Revert c++-17 features that are not supported by CUDA...
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2020-07-27
Mark Abraham
Fix warnings in release builds
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2020-07-27
Artem Zhmurov
Fix clang-tidy warning
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2020-07-27
Mark Abraham
Fix RDTSCP handling
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2020-07-24
Simon Christ
Assertion string and typo fix
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2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
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2020-07-17
Pascal Merz
Introduce modular simulator exceptions
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2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
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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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2020-07-15
Artem Zhmurov
Fix the suspicious string literal error in GPU status...
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2020-07-14
Pascal Merz
Separate energy data and element
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2020-07-11
Christoph Junghans
cmake: export cxx standard
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2020-07-10
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-07-09
Pascal Merz
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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2020-07-08
Kevin Boyd
Use signed arithmetic in enumeration helper
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2020-07-08
Kevin Boyd
Enforce unsigned type in flags.
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2020-07-08
Pascal Merz
Separate StatePropagatorData element
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2020-07-07
Christian Blau
Move finalising routine into mtop
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2020-07-07
Paul Bauer
Move densityfitting to its own directory
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2020-07-07
Kevin Boyd
Fix unsigned integer overflow bug in spline tables
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2020-07-07
Kevin Boyd
Add stricter ASAN checks
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2020-07-07
Pascal Merz
Annotate modular simulator headers with exposure level
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2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
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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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