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Add TNG to trjconv doc and more details about TNG selections.
2021-11-03
Magnus Lundborg
Add TNG to trjconv doc and more details about TNG selections.
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2021-06-30
Berk Hess
Port basic pull test to gtest framework
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2021-06-29
M. Eric Irrgang
Fix python_packaging Dockerfiles.
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-29
M. Eric Irrgang
Allow gmxapi.commandline.cli to check GMXBIN.
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2021-06-29
Andrey Alekseenko
Revert "Enable back floating-point exceptions for SYCL...
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2021-06-29
Dmitry Morozov
Fix leak in copy_t_atoms
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2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
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2021-06-25
M. Eric Irrgang
apply reviewer suggestions
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2021-06-25
M. Eric Irrgang
Don't run full CI when stages fail.
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2021-06-24
M. Eric Irrgang
Let gmxapi.commandline access GROMACS installation...
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2021-06-24
Andrey Alekseenko
SYCL NBNXM: Use hand-crafted energy reduction
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2021-06-21
Mark Abraham
Continue fixing warnings with clang as host compiler
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2021-06-18
Berk Hess
Speed up grompp LJ parameter generation
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2021-06-18
Andrey Alekseenko
Update device detection code for hipSYCL
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2021-06-18
Pascal Merz
Introduce ReferenceTemperatureManager
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2021-06-17
Mark Abraham
Fix warnings when clang is the CUDA host compiler
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2021-06-17
Andrey Alekseenko
Fix clang-format in src/gromacs/fft/fft_mkl.cpp
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2021-06-17
Mark Abraham
Rework -Weverything
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2021-06-16
Pascal Merz
Prepare free energy element for external FEP state...
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2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
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2021-06-15
Mark Abraham
Support testing CUDA-aware MPI in CI
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2021-06-09
Joe Jordan
Move nbnxm setup responsibility to its own files and...
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2021-06-09
Artem Zhmurov
Compute reference indices in GPU LINCS upon data preparation
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2021-06-09
Joe Jordan
Expose and test getVdwKernelType
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2021-06-09
Joe Jordan
Extend nblib listed pbc holder and template kernels
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2021-06-08
Szilárd Páll
Work around hipSYCL buffer reinterpret error
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2021-06-08
M. Eric Irrgang
Remove gmxapi roadmap.rst and acceptance tests.
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2021-06-07
Mark Abraham
Add unit tests for topology sorting
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2021-06-07
Alan Gray
Push GPU PME-PP force from PME task instead of pull...
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2021-06-07
Andrey Alekseenko
Add SYCL-related information to the mdrun version header
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2021-06-07
Joe Jordan
Miscellaneous updates from nblib
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2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
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2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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2021-06-01
Eliane Briand
Fix gmx nmr -viol option
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2021-05-31
Mark Abraham
Finish breaking up domdec_topology.cpp
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2021-05-31
Mark Abraham
Move total bonded count to LocalTopologyChecker
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2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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2021-05-31
Andrey Alekseenko
Add nightly CI test on OneAPI + Intel GPU
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2021-05-28
Eliane Briand
Reworked convert-tpr runtime extension
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2021-05-27
Mark Abraham
Move reverse topology code to its own translation unit
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2021-05-27
Paul Bauer
Disable CUDA clang-tidy test
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2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
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2021-05-26
Paul Bauer
Fix clang tidy version for CUDA
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2021-05-25
Pascal Merz
Split expanded ensemble function
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2021-05-25
Joe Jordan
Only Pass needed data to nonbonded param setup in forcerec
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2021-05-24
Paul Bauer
Add CUDA clang tidy build to CI
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2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
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2021-05-24
Joe Jordan
Remove dead members from gmx_pme_t
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2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
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2021-05-21
Szilárd Páll
Workaround for a hipSYCL assertion error
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2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
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2021-05-20
ejjordan
Remove inputrec from do_ewald
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2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
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2021-05-19
ejjordan
Remove forcerec from ewald_charge_correction
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2021-05-18
Joe Jordan
Fix several doxygen errors
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2021-05-17
Paul Bauer
Fix webpage build
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2021-05-17
Artem Zhmurov
Move the stub for X buffer ops into OpenCL
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2021-05-17
Mark Abraham
Refactor gmx_reverse_top_t
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2021-05-17
Paul Bauer
Add missing release note
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2021-05-14
Artem Zhmurov
Use appendIf(..) method of MessageStringCollector where...
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2021-05-14
Artem Zhmurov
Remove extra device force getter from NBNXM
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2021-05-10
Szilárd Páll
Move PME-GPU do_force() local bool into stepWorkload
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2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
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2021-05-07
Berk Hess
Make debug printing work with empty domains
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-06
Paul Bauer
Use more modern clang for linters and sanitizers
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2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
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2021-05-05
Paul Bauer
Prepare branch for 2021.2 point release
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2021-05-05
Paul Bauer
GROMACS 2021.2 release
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2021-05-05
Paul Bauer
Fix include order
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2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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2021-05-04
Joe Jordan
Apply clang-tidy11 to statistics
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2021-05-04
ejjordan
Preven extension of DDBondedChecking
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2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
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2021-05-03
Artem Zhmurov
Fix clang-format
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2021-05-03
Mark Abraham
Replace bool with enum class in DomdecOptions
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2021-05-03
Joe Jordan
ArrayRef in pme
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2021-05-03
Mark Abraham
Remove redundant store
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2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
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2021-05-03
Szilárd Páll
Allow using CPU PME with DD and GPU update
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2021-04-27
Joe Jordan
Unify constructor of nbnxn_atomdata_t
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2021-04-26
Artem Zhmurov
Clang-11 fixes for applied forces
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2021-04-23
Pascal Merz
Prepare virial calculation for legacy md-vv pressure...
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2021-04-22
Paul Bauer
Fixes from clang-tidy-11 for signal handling
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2021-04-22
Paul Bauer
Fix MSVC build
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2021-04-22
Paul Bauer
Fix build with gcc-11
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2021-04-21
Joe Jordan
clang-tidy-11 fixes for gmxpreprocess
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2021-04-21
Mark Abraham
Let LoggerTestHelper write cleaner tests
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2021-04-21
Mark Abraham
Remove uses of std::bind
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2021-04-20
Paul Bauer
Fix possible UB in ArrayRef construction
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2021-04-17
Mark Abraham
Rename files to follow style
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2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-04-14
Joe Jordan
Pass forcerec arguments instead of forcerec to gmx_nb_free_e...
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2021-04-14
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
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2021-04-14
Andrey Alekseenko
Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
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2021-04-13
Berk Hess
Implement dynamic pair search for EM
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