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Update src/regressiontests URLs to https
2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
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2020-12-14
Paul Bauer
Fix pull group index handling
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2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
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2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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2020-11-24
Paul Bauer
Fix gmx h2order -d option
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2020-10-22
Christian Blau
Change outdated remdine references to gitlab
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2020-09-28
Mark Abraham
Fix check for BitScanReverse64
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2020-09-28
Berk Hess
Fix dispersion correction table generation
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2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
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2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
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2020-08-07
Christian Blau
Fixed the mis-fix
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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
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2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-05-24
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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2020-04-28
Roland Schulz
Add clang WA
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2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
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2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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2020-04-25
Mark Abraham
Move configuration of global headers
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2020-04-25
Paul Bauer
Fix copyright header
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2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
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2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
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2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
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2020-03-02
Artem Zhmurov
Update the message on whether update and constraints...
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2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecules...
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2020-02-26
Szilárd Páll
Remove outdated PME-GPU limitation in user guide
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-24
Paul Bauer
Fix clang-6 image template
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2020-01-29
Paul Bauer
Workaround for Gitlab archive size
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2020-01-17
Paul Bauer
Fix bad link in developer docs
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-13
Paul Bauer
Revert "Exclude build-system files from CPack"
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2020-01-13
Christoph Junghans
gmxManageMPI.cmake: convert MPI FLAGS to lists
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2020-01-03
M. Eric Irrgang
Remove transitional links for online gmxapi Python...
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
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2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
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2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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2019-12-28
Artem Zhmurov
Change the behavior of the GPU update UI
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2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
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2019-12-28
Paul Bauer
Remove membed from features
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2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD_COMMS is set
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2019-12-19
Paul Bauer
Fix regressiontests failing with ctest
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2019-12-18
Paul Bauer
Ignore build host for CI builds
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2019-12-17
Mark Abraham
Fix that tests intended for multiple ranks run that way
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2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
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2019-12-15
Christian Blau
Fix densityfitting stalling and energies
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2019-12-14
Mark Abraham
Simplify gmxapi RPATH handling
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2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
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2019-12-11
Mark Abraham
Document DOMAINDECOMP(cr) correctly
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2019-12-04
Mark Abraham
Added OpenCL build to release matrix
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2019-12-04
Mark Abraham
Removed unnecessary link_directories command for gtest
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2019-11-29
Paul Bauer
Fix build error without thread or regular mpi
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
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2019-11-28
Paul Bauer
Check for using correct hwloc headers and runtime
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2019-11-28
Artem Zhmurov
Clear device force buffer if it was reallocated
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2019-11-27
Artem Zhmurov
Add method for coordinates scaling into GPU update...
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2019-11-27
M. Eric Irrgang
Add gmxapi_extension tests to 'tests' target.
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2019-11-27
Alan Gray
Event-based Dependency for GPU Force Halo Exchange
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2019-11-26
Mark Abraham
Improve handling of task-assignment exceptions
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2019-11-25
Alan Gray
Fix race condition in GPU X halo exchange with GPU...
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2019-11-24
Christian Blau
InMemorySerializer with endianess swap.
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2019-11-21
Mark Abraham
New cool quote
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2019-11-20
Artem Zhmurov
Add D2H copies for the checkpointing
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2019-11-20
Artem Zhmurov
Move the copy of the velocities for the output closer...
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2019-11-20
Berk Hess
Quiet pdb2gmx and use gmx_fatal
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2019-11-20
M. Eric Irrgang
Remove stub content from gmxapi docs.
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2019-11-16
Mark Abraham
Relaxed listed forces test tolerances
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-04
Paul Bauer
Add build for clang-format
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2019-11-04
Paul Bauer
Split up source code formatting scripts
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2019-11-04
Teemu Murtola
Update clang-format config
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2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
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2019-10-31
M. Eric Irrgang
Restore CMake convenience targets for sample_restraint.
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2019-10-31
Alan Gray
Remove dead code for nbnxm H2D coordinate copy event
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
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2019-10-31
Mark Abraham
Tests for valid periodic actions
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2019-10-29
M. Eric Irrgang
Disable its tests when sample_restraint is not the...
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2019-10-29
M. Eric Irrgang
Decrease the maximum allowed Python version for gmxapi.
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2019-10-29
Artem Zhmurov
Disable GPU update when coordinates swapping is enabled
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
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2019-10-23
ejjordan
Make t_nextnb an implementation detail
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2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
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2019-10-23
Alan Gray
Enable GPU Peer Access in GPU Utilities
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2019-10-22
ejjordan
Remove unused functions from gmxpreprocess
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-22
ejjordan
Remove unused function generate_excls and make clean_excls...
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2019-10-15
Berk Hess
Const correctness for genhydro
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2019-10-15
Paul Bauer
Fix bug in preprocessing
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2019-10-14
M. Eric Irrgang
Fix logic error in gmxapi.version.api_is_at_least().
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