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alexxy/gromacs.git
2020-07-09
Paul Bauer
GROMACS version 2020.3
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2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
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2020-07-01
Paul Bauer
Change builds that use failing docker containers
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2020-06-26
Paul Bauer
Make DSSP default path configurable
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2020-06-22
Berk Hess
Fix tpxio function type update table
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2020-06-16
Artem Zhmurov
Add missing end-of-line in the GPU update assignment...
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2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
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2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
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2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
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2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
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2020-06-05
Artem Zhmurov
Make a error message less confusing
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2020-06-04
Artem Zhmurov
Update the release notes
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2020-06-04
Terry Mahaffey
Remove the c++14 flag for CUDA builds on Windows. This...
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2020-05-29
Paul Bauer
Correct regular expression for clang-tidy.sh
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2020-05-25
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-24
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-23
Kevin Boyd
Fix small typo in gmx 2020 release notes
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2020-05-22
Paul Bauer
Avoid parsing of fatalerror.cpp as lint failure
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2020-05-21
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-11
Roland Schulz
Fix Clang Cuda flags
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2020-05-11
Roland Schulz
Fix Clang CUDA for Clang>=9
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2020-05-07
Berk Hess
Avoid warning during PME tuning
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2020-05-05
Paul Bauer
Fix copyright
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2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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2020-05-01
Paul Bauer
Prepare for 2020.3
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2020-04-30
Paul Bauer
GROMACS version 2020.2
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2020-04-30
Paul Bauer
Print base commit for source linters
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2020-04-30
Paul Bauer
Fix incorrect header and linter scripts
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2020-04-30
Paul Bauer
Disallow combination of gcc > 9 and IBM_VSX
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-29
Paul Bauer
Use test conversion script from source
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2020-04-29
Mark Abraham
Baseline commit
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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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2020-04-27
Paul Bauer
Build python package for documentation builds
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2020-04-27
Paul Bauer
Fix warning for return type
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2020-04-27
Paul Bauer
Fix bug in source verification on Windows
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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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2020-04-25
Paul Bauer
Use branch point also for format and copyright check
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2020-04-24
Paul Bauer
Fix parallel testing
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2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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2020-04-22
Paul Bauer
Copy of CI from master to 2020
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-08
Kevin Boyd
Fix line overrun in log file
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
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2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
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2020-03-22
Paul Bauer
Fix release builds on Gitlab with regressiontests
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2020-03-22
Paul Bauer
Add Documentation build to script
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2020-03-20
Paul Bauer
Add script to generate CI Docker files
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2020-03-19
Szilárd Páll
Fix DLB initial state reporting
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2020-03-19
Paul Bauer
Add required Infrastructure for Gitlab merges
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2020-03-18
Paul Bauer
Fix image mixup for GItlab doc builds
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2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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2020-03-10
M. Eric Irrgang
Distinguish Docker images for different release require...
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2020-03-07
Christoph Junghans
cmake: use libsuffix on gmxapi as well
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2020-03-07
M. Eric Irrgang
Manage the list of image tags in Docker build script.
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2020-03-07
Paul Bauer
Add clang-tidy script
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2020-03-04
Alan Gray
Fix seg fault caused by unintended GPU PME coordinate...
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2020-03-03
Paul Bauer
Prepare for 2020.2
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2020-03-03
Paul Bauer
Version 2020.1
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2020-03-03
Paul Bauer
Always hash files when building from release tarball
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2020-03-03
Alan Gray
Allow PME coordinate send before H2D coordinate transfer
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2020-03-02
Paul Bauer
Add Cuda build to gitlab CI
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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
Berk Hess
Fix grompp unbound atom check
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2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
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2020-03-02
Berk Hess
Fix too small pairlist buffer on Intel GPUs
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2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
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2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-28
Paul Bauer
Define all CPU NB kernels
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2020-02-28
Jonathan Vincent
Moves call to choose best performaing kernels to pme_gp...
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2020-02-28
Paul Bauer
Version 2019.6
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
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2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
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2020-02-26
Szilárd Páll
Avoid mdrun terminate due to GPU sanity check errors
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2020-02-26
Szilárd Páll
Document NVIDIA OpenCL broken on Volta and Turing
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2020-02-26
Szilárd Páll
Remove outdated PME-GPU limitation in user guide
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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
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2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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2020-02-25
Paul Bauer
Revert "Expose vsite counting"
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2020-02-24
Paul Bauer
Fix clang-6 image template
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2020-02-22
David van der...
Fixed bug in gmx disre due to inconsistency in input.
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2020-02-21
M. Eric Irrgang
Simplify GitLab CI Dockerfiles.
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2020-02-20
David van der...
Fixed bug in orires code that was checking too strict.
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