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Refactor gmx_group_t to SimulationAtomGroups
2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-02
Paul Bauer
Fix simulated annealing and add test
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2019-03-22
Paul Bauer
Add simple tests for symbol table
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2019-03-20
Paul Bauer
Add simple test to preprocess bond atom type
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2019-03-20
Paul Bauer
Add test for string comparison
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2019-03-19
Paul Bauer
Fix case insensitive string comparison
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2019-03-18
Paul Bauer
Simple tests for C-style string comparison
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2019-03-13
Paul Bauer
Add tests for preprocess atom types
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2019-03-13
Paul Bauer
Remove custom datastructure in vsite preprocessing
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2019-03-13
Paul Bauer
Fix errors caused by automatic rebase
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2019-03-13
Paul Bauer
Refactor t_param to InteractionType
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2019-03-08
Paul Bauer
Refactor preprocessing atom types.
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2019-03-08
Paul Bauer
Minor refactoring in vsite_parm
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2019-03-04
Paul Bauer
Merge "Merge branch release-2019"
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2019-02-27
Paul Bauer
Refactor t_params to InteractionTypeParameters
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2019-02-25
Paul Bauer
Refactor ExclusionBlocks
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2019-02-22
Paul Bauer
Add tests for ExclusionBlocks
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2019-02-21
Paul Bauer
Reorganize release notes
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2019-02-21
Paul Bauer
Refactor t_molinfo to MoleculeInformation class
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-20
Paul Bauer
Fix release notes formatting
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2019-02-19
Paul Bauer
Prepare for 2019.2
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2019-02-15
Paul Bauer
Fix memory leaks in editconf
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2019-02-15
Paul Bauer
Fix memory issues in preprocess
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2019-02-15
Paul Bauer
Refactor vsite topology
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2019-02-15
Paul Bauer
Version 2019.1
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2019-02-15
Paul Bauer
Fix tune_pme
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2019-02-13
Paul Bauer
Refactor rtp renaming
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2019-02-13
Paul Bauer
Move simulated tempering default setting
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2019-02-12
Paul Bauer
Refactor special bonds
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2019-02-12
Paul Bauer
Refactor t_rbonded and t_rbondeds
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2019-02-12
Paul Bauer
Refactor t_restp
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2019-02-11
Paul Bauer
Refactor t_hack to MoleculePatches
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2019-02-11
Paul Bauer
Fix bug in residue type reading
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2019-02-09
Paul Bauer
Change nightly matrix label to not use hwloc
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2019-02-06
Paul Bauer
Refactor t_hackblock
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2019-02-04
Paul Bauer
Fix segmentation fault in minimize
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2019-01-24
Paul Bauer
Change gcov to run on bs-mic
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2019-01-24
Paul Bauer
Change gcov to run on bs-mic
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2019-01-23
Paul Bauer
Fix bug introduced in 9c2eb03b
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2019-01-23
Paul Bauer
Change gcov to run on bs-mic
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2019-01-23
Paul Bauer
Introduce string comparison function
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2019-01-23
Paul Bauer
Move QMMM charge setting to grompp
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2019-01-22
Paul Bauer
Prepare for 2018.6
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2019-01-22
Paul Bauer
Version 2018.5
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2019-01-21
Paul Bauer
Refactor ResidueTypes
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2019-01-18
Paul Bauer
Change one gmx_mtop_t atom loop to C++
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2019-01-17
Paul Bauer
Change ResidueTypes to class
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2019-01-16
Paul Bauer
Fix memory leak in solvate
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2019-01-15
Paul Bauer
Remove raw pointers in index handling
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2019-01-14
Paul Bauer
Refactor AtomProperties into C++
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2019-01-11
Paul Bauer
Make AtomProperties class with Impl
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2019-01-10
Paul Bauer
Fix string handling in vmdio
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2019-01-10
Paul Bauer
Add mtop comparison function
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2019-01-09
Paul Bauer
Fix uncrustify complaining about files
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2019-01-07
Paul Bauer
Reuse Sphinx environment again
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2019-01-07
Paul Bauer
Remove DOI entries when not on release patch
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2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
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2018-12-31
Paul Bauer
Prepare for 2019.1
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2018-12-31
Paul Bauer
GROMACS 2019 release
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-27
Paul Bauer
Document OpenCL timer issue.
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2018-12-22
Paul Bauer
Fix mdrun -nb GPU on non-gpu builds
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-17
Paul Bauer
Add matrix entry to test external FFTW build
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2018-12-17
Paul Bauer
Fix FFTW build
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2018-12-17
Paul Bauer
Copy parallelisation info from old webpage
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-14
Paul Bauer
GROMACS 2019 Release candidate
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2018-12-11
Paul Bauer
Properly check for MSVC in build script
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2018-12-10
Paul Bauer
Use more const references in topology code
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2018-12-10
Paul Bauer
Disable gmxapi by default
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2018-12-10
Paul Bauer
Make release notes html only
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2018-12-10
Paul Bauer
Change toctree depth in PDF manual
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2018-12-03
Paul Bauer
Fix energy history reading
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2018-11-30
Paul Bauer
Recreate flowchart figure
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2018-11-29
Paul Bauer
More fixes for ImageMagick test script
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2018-11-29
Paul Bauer
Fix energy history reading
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2018-11-29
Paul Bauer
Make Imagemagick availability more visible
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2018-11-29
Paul Bauer
Fix reference manual image sizes
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2018-11-29
Paul Bauer
Fix reference manual doc build
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2018-11-28
Paul Bauer
Fix gcc-8 warnings
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2018-11-26
Paul Bauer
Fix newline printing in -v output
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2018-11-22
Paul Bauer
Prepare for 2019 release candidate
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2018-11-22
Paul Bauer
GROMACS 2019 third beta release
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-15
Paul Bauer
Refine FindSphinx
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2018-11-15
Paul Bauer
Rework GMXAPI tests
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2018-11-13
Paul Bauer
Add cool quote
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2018-11-12
Paul Bauer
Update to prepare for 2018.5 point release
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2018-11-12
Paul Bauer
Version 2018.4
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2018-11-08
Paul Bauer
Give error when rerun with identical file names
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2018-11-08
Paul Bauer
Issue fatal error if checkpoint does not suit the .tpr
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2018-11-08
Paul Bauer
Actually fix gmx helix segmentation fault
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2018-11-07
Paul Bauer
Mark new cmake variables advanced
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2018-11-07
Paul Bauer
Add global directory for simulation test inputs
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2018-11-06
Paul Bauer
Fix wrong branch for regressiontests
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2018-11-06
Paul Bauer
Prepare for beta3
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2018-11-06
Paul Bauer
GROMACS 2019 second beta release
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