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alexxy/gromacs.git
2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2021-01-05
Christian Blau
Fix copyright year
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2021-01-01
Michael Shirts
Expanded ensemble changes.
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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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2020-12-09
Paul Bauer
Fix indexing bug in electric field module
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2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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2020-11-26
Berk Hess
Fix pull fatal error message
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2020-11-24
Paul Bauer
Fix gmx h2order -d option
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2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
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2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
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2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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2020-11-02
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-22
Artem Zhmurov
Use and properly initialize PRNG when hardware random...
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2020-10-22
Christian Blau
Change outdated remdine references to gitlab
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2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
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2020-10-21
Christian Blau
Ensure that gmx covar does not access indices out of...
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2020-10-21
Christian Blau
Clarify that mdtutorials are not provided by the gromac...
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2020-10-13
Paul Bauer
Fix missing copyright and release notes
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2020-10-13
Christian Blau
Add missing header in shake to fix mac clang compilation
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2020-10-07
Paul Bauer
Fix excessive hackblock warning output
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2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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2020-10-06
Paul Bauer
GROMACS version 2020.4
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2020-10-05
Paul Bauer
Fix debug message location
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2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
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2020-10-01
Paul Bauer
Fix post merge acceptance pipeline for release-2020
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2020-10-01
Christian Blau
Fix the FEP lambda interpolation
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2020-09-30
Paul Bauer
Update CI on 2020 branch
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-29
Artem Zhmurov
Don't use fah_fsync
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2020-09-28
Paul Bauer
Change download for regressiontest away from gerrit
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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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2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
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2020-09-17
David van der...
Add release notes
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2020-09-16
Paul Bauer
Break off some tests from mdrun tests
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2020-09-15
Paul Bauer
Fix missing include for MSVC build
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2020-09-10
Gilles Gouaillardet
fix check_assign_interactions_atom()
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2020-09-03
Szilárd Páll
Move mixplaced release notes entry
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2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
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2020-08-28
Carsten Kutzner
Updated an outdated link
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2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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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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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-27
Paul Bauer
Revert "Change builds that use failing docker containers"
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2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
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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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2020-07-09
Paul Bauer
Prepare for GROMACS 2020.4
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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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