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Third GROMACS 2021 beta release
2020-12-02
Paul Bauer
Third GROMACS 2021 beta release
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2020-11-30
Paul Bauer
Add tests for newer GCC versions
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2020-11-29
Paul Bauer
Fix build on CentOS 7
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2020-11-25
Paul Bauer
Fix cyclecounters on x32
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2020-11-25
Paul Bauer
Fix error with links in docs
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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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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2020-11-12
Paul Bauer
Fix thread mpi linking for mdrun only build
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2020-11-12
Paul Bauer
Restore correct dynamics linking behaviour
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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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2020-11-11
Paul Bauer
Second GROMACS 2021 beta release
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2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
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2020-11-09
Paul Bauer
Use images from GitLab docker repository
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2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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2020-11-05
Paul Bauer
Allow CUDA build tests to succeed without GPU
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2020-11-05
Paul Bauer
Limit parallelism in Github CI
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2020-11-03
Paul Bauer
Add Clang CUDA build to CI
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2020-10-30
Paul Bauer
Fix unused variable warnings
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2020-10-30
Paul Bauer
Add missing fix for Clang CUDA
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2020-10-30
Paul Bauer
Fix build issues with Clang CUDA
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2020-10-29
Paul Bauer
Fix CUDA code issues
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2020-10-29
Paul Bauer
Default initialize pull datastructures
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2020-10-27
Paul Bauer
Fix remaining clang tidy issues with OpenCL
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2020-10-27
Paul Bauer
Mix minor clang-tidy warning in double
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2020-10-27
Paul Bauer
Don't deploy nightly webpages
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2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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2020-10-22
Paul Bauer
Fix propagating flags for Intel + Windows
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2020-10-22
Paul Bauer
Fix static linking with MSVC
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2020-10-21
Paul Bauer
Only build nblib tests when requested
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-20
Paul Bauer
Update CI rules for release-2021
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-20
Paul Bauer
Revert "GROMACS 2021 first beta release"
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-19
Paul Bauer
Add release highlights
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2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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2020-10-18
Paul Bauer
Enable MSVC and MacOSX testing on Github
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2020-10-13
Paul Bauer
Fix missing copyright and release notes
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2020-10-13
Paul Bauer
Do not validate build for external source management
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2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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2020-10-07
Paul Bauer
Fix excessive hackblock warning output
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2020-10-07
Paul Bauer
Fix download location for regressiontests
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2020-10-07
Paul Bauer
Fix SYCL compilation
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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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
Always set DeviceVendor
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2020-10-05
Paul Bauer
Fix debug message location
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2020-10-05
Paul Bauer
Add muparser and CMake handling
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2020-10-05
Paul Bauer
Fix doxygen warnings
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2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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2020-10-02
Paul Bauer
Remove anonymous namespace in ARM SVE header
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2020-10-01
Paul Bauer
Break up MPI tests
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2020-10-01
Paul Bauer
Fix post merge acceptance pipeline for release-2020
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2020-09-30
Paul Bauer
Update CI on 2020 branch
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2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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2020-09-29
Paul Bauer
Fix doxygen warnings
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2020-09-29
Paul Bauer
Add post submit rules to CI
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2020-09-28
Paul Bauer
Change download for regressiontest away from gerrit
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2020-09-25
Paul Bauer
Fix bad logic in regressiontest branch selection
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2020-09-24
Paul Bauer
Allow deployment of nightly webpage to server
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2020-09-22
Paul Bauer
Make Oneapi use CCache again
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2020-09-21
Paul Bauer
Fix script building all CI containers and add gcovr
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2020-09-21
Paul Bauer
Add OpenSSH to docs build images
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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
Break off some tests from mdrun tests
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2020-09-15
Paul Bauer
Fix missing installed files for OpenCL PME
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2020-09-15
Paul Bauer
Fix missing include for MSVC build
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2020-09-11
Paul Bauer
Remove leftover data after refactoring
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2020-09-11
Paul Bauer
Fix doxygen for unused parameters.
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2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
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2020-09-10
Paul Bauer
Minor fix to the printout for regtest builds
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-07
Paul Bauer
Fix output string for GPU support
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-17
Paul Bauer
Fix clang-format
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2020-08-17
Paul Bauer
Reduce artifact size
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2020-07-27
Paul Bauer
Revert "Change builds that use failing docker containers"
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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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2020-07-07
Paul Bauer
Move densityfitting to its own directory
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2020-07-01
Paul Bauer
Revert "Make everything run on Gitlab infrastructure."
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2020-07-01
Paul Bauer
Change builds that use failing docker containers
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2020-07-01
Paul Bauer
Disable failing builds for master branch
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2020-06-29
Paul Bauer
Make everything run on Gitlab infrastructure.
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2020-06-26
Paul Bauer
Make DSSP default path configurable
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2020-06-26
Paul Bauer
Minor cleanup in gmx bar
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2020-06-24
Paul Bauer
Fix warning about needing config.h
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2020-06-18
Paul Bauer
Fix missing #include <string>
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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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2020-06-09
Paul Bauer
Extract COM handling from trjconv
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2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
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2020-06-05
Paul Bauer
Use moltype directly for obtaining residueAtomRanges
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2020-06-05
Paul Bauer
Fix failing webpage build
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