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Revert "GROMACS 2020 release"
2020-01-01
Paul Bauer
Revert "GROMACS 2020 release"
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2019-12-30
Paul Bauer
Fix build error with wrong name from cached cmake file
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2019-12-28
Paul Bauer
Change releng to give information about Gitlab
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2019-12-28
Paul Bauer
Extend information for GPU update
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2019-12-28
Paul Bauer
Exclude build-system files from CPack
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2019-12-28
Paul Bauer
Remove membed from features
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2019-12-28
Paul Bauer
Deprecate support for Armv7
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2019-12-27
Paul Bauer
Add copyright check and improve cache usage
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-23
Paul Bauer
Add files for Gitlab CI
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2019-12-23
Paul Bauer
Prepare for GROMACS 2019.6
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2019-12-23
Paul Bauer
GROMACS version 2019.5
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2019-12-23
Paul Bauer
Revert "Fix that tests intended for multiple ranks...
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2019-12-20
Paul Bauer
Fix wrong header in release notes
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2019-12-20
Paul Bauer
GROMACS 2020 release candidate
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2019-12-19
Paul Bauer
Fix regressiontests failing with ctest
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2019-12-18
Paul Bauer
Add ability to set OMP and tMPI thread for ctest
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2019-12-18
Paul Bauer
Ignore build host for CI builds
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2019-12-17
Paul Bauer
Test parallel mpi only with openmp
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2019-12-17
Paul Bauer
Set correct dependency for doc build on gmxapi
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2019-12-17
Paul Bauer
Fix compiler warning about extra ;
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2019-12-17
Paul Bauer
Fix formatting error
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2019-12-16
Paul Bauer
Fix torsion angle calculation
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2019-12-13
Paul Bauer
Check for using correct hwloc headers and runtime
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2019-12-03
Paul Bauer
Third beta release of GROMACS 2020
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2019-12-03
Paul Bauer
Revert "Enable GPU update with DD when GPU comm features...
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2019-12-03
Paul Bauer
Fix nightly build by correctly defining several
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2019-12-02
Paul Bauer
Set update to run on GPU by default if possible
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2019-12-01
Paul Bauer
Use DOI for citing in reference manual section
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2019-11-29
Paul Bauer
Fix unaligned access with AVX512
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2019-11-29
Paul Bauer
Fix build error without thread or regular mpi
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2019-11-28
Paul Bauer
Check for using correct hwloc headers and runtime
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2019-11-28
Paul Bauer
Fix postsubmit
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2019-11-26
Paul Bauer
Fix unused variable warning in ewald code
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-14
Paul Bauer
Fix formatting error
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2019-11-13
Paul Bauer
Add build to run clang-format update on Jenkins
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2019-11-12
Paul Bauer
Indicate which versions are no longer supported
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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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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2019-11-01
Paul Bauer
Second beta release of GROMACS 2020
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2019-11-01
Paul Bauer
Prepare for 2020 beta 2
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2019-11-01
Paul Bauer
Add validation of tarball builds
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2019-10-31
Paul Bauer
Use type of explicit size in inmemoryserializer
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-18
Paul Bauer
Use clang-tidy-8
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2019-10-15
Paul Bauer
Fix bug in preprocessing
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2019-10-11
Paul Bauer
Add helper to reuse generated TPR files in testing
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2019-10-10
Paul Bauer
Basic population of simulation workload
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2019-10-02
Paul Bauer
Fix failures in clang-8 nightly build
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2019-10-02
Paul Bauer
Prepare for 2019.5
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2019-10-02
Paul Bauer
GROMACS version 2019.4
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2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
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2019-09-26
Paul Bauer
Revert "Remove update flag again"
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2019-09-25
Paul Bauer
GROMACS 2020 first beta release
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2019-09-24
Paul Bauer
Add test for noappend
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-24
Paul Bauer
Read in TPR char buffer as vector
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2019-09-24
Paul Bauer
Add release notes for modular simulator
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2019-09-23
Paul Bauer
Fix issues when PME rank request becomes negative
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2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
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2019-09-22
Paul Bauer
Remove update flag again
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2019-09-19
Paul Bauer
Add basic interface to run update on GPU
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2019-09-19
Paul Bauer
Split up do_tpx_body functions
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2019-09-18
Paul Bauer
Read TPR file body in buffer
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2019-09-18
Paul Bauer
Fix MSVC warning
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2019-09-17
Paul Bauer
Add deprecation note for 32 bit
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2019-09-16
Paul Bauer
Formatting fixes for reference manual
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2019-09-13
Paul Bauer
Fix nightly failures
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2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
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2019-09-11
Paul Bauer
Remove -sub option from trjconv
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2019-09-11
Paul Bauer
Add missing gmxapi requirements
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2019-09-11
Paul Bauer
Basic toolchain to facilitate GMXAPI build
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2019-09-11
Paul Bauer
Disable false positive warning in ICC and MSVC
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2019-09-10
Paul Bauer
Add indication on how to enable ImageMagick convert
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2019-09-10
Paul Bauer
Fix nightly build
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2019-09-10
Paul Bauer
Add method to extract clusters from trajectory
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2019-09-09
Paul Bauer
Add gmx convert-trj
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2019-08-28
Paul Bauer
Fix return value
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2019-08-28
Paul Bauer
Have selections available for mdrun only
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2019-08-28
Paul Bauer
Change tolerance for normal mode tests
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2019-08-26
Paul Bauer
Remove section checking api level
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2019-08-26
Paul Bauer
Remove installed headers from CMake
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2019-08-23
Paul Bauer
Removes checker for installed files
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2019-08-09
Paul Bauer
Add conversion from legacy to modern matrix type
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2019-08-05
Paul Bauer
Add replacements for pbc enumerations
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2019-08-05
Paul Bauer
Add free function to convert matrix type
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
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2019-07-24
Paul Bauer
Fix doxygen in coordianteio files
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2019-07-24
Paul Bauer
Add outputadapters (3/3)
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2019-07-18
Paul Bauer
Extend MDLogger levels
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2019-07-17
Paul Bauer
Move methods out from trjconv
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2019-07-09
Paul Bauer
Fix link to acpype repository
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2019-07-09
Paul Bauer
Fix postsubmit
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2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
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2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
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