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alexxy/gromacs.git
2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
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2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpo...
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2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
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2020-09-04
Christian Blau
String to array conversion functions
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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
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
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2020-09-03
Alan Gray
Fix bug it GPU halo exchange initialization for continu...
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2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
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2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-09-02
Gilles Gouaillardet
Fix improved SIMD angles()
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
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2020-08-27
Alan Gray
Avoid seg fault when PME-PP GPU comm flag is used in...
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2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
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2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunn...
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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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2020-08-26
Gilles Gouaillardet
fix check_assign_interactions_atom()
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2020-08-25
Magnus Lundborg
Avoid log(0) if probability is too low
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2020-08-24
Artem Zhmurov
Move GPU devices management into hardware subfolder
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2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
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2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI / OpenCL
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2020-08-20
Alan Gray
Fix bug in Lincs GPU setup
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2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
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2020-08-17
Pascal Merz
Use proper doxygen tags in modular simulator
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2020-08-17
Mark Abraham
Allow simpler use of scripted container builds
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2020-08-17
Mark Abraham
Restore use of CUDA 11.0 in CI
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2020-08-17
Paul Bauer
Fix clang-format
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2020-08-17
Mark Abraham
Build fewer unnecessary SIMD kernels in CI
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2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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2020-08-17
Paul Bauer
Reduce artifact size
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2020-08-17
Mark Abraham
Stopped using images in biophysics Docker repository
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2020-08-17
Mark Abraham
Avoid builds with RelWithDebInfo
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2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes in CUDA 11.0
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2020-08-16
Pascal Merz
Modular simulator: Don't wrap std::function in unique_ptr
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2020-08-14
Berk Hess
Add SIMD bonded tests and improve SIMD angles()
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2020-08-14
Artem Zhmurov
Fix DeviceStreamManager tests
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2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
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2020-08-13
Berk Hess
Add new FEP perturbation check functions
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2020-08-13
Erik Lindahl
CMake SYCL & Intel OpenMP handling
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2020-08-13
Christian Blau
Remove superfluous math utility functions
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2020-08-12
Mark Abraham
Revert to CUDA 10 image for CI
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2020-08-12
Jeff Hammond
implement AVX-512 second FMA detection
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2020-08-12
Berk Hess
Fix virtual site vsiten indexing bug
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2020-08-10
Christian Blau
Move density fitting checkpointing into state
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2020-08-08
Mark Abraham
Fix typo in docs
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2020-08-07
Christian Blau
Fixed the mis-fix
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2020-08-07
Pascal Merz
Introduce GlobalCommunicationHelper
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2020-08-07
Mark Abraham
Fix release build warning
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2020-08-07
Alan Gray
Revert "Modernize STL usage" for fixedCapacityVector
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2020-08-07
Berk Hess
Add accumulation checks to ForeignLambdaTerms
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2020-08-07
Pascal Merz
Improve modular simulator builders
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2020-08-07
Pascal Merz
Separate ISimulator interface and data
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2020-08-06
Mark Abraham
Keep all the infra and the user happy
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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
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
Paul Bauer
Revert "Change builds that use failing docker containers"
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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
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
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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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2020-07-12
Christoph Junghans
CMake: add OpenMP detection to exported target
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2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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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
Paul Bauer
Prepare for GROMACS 2020.4
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2020-07-09
Pascal Merz
Divide default communicator from DD communicators
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2020-07-09
Paul Bauer
GROMACS version 2020.3
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2020-07-08
Mark Abraham
Fix issues found with clang-tidy
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