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Increase tolerance in Angle test.
2019-02-08
David van der Spoel
Increase tolerance in Angle test.
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2019-02-08
Thomas Ullmann
separated .rst documentation of dihedral PCA and hydrogen...
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2019-02-07
Christian Blau
mdspan - add bracket operator slicing
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2019-02-07
Roland Schulz
Revert size to be unsigned for ArrayRef
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2019-02-06
Paul Bauer
Refactor t_hackblock
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-02-04
Roland Schulz
Fix cmake policy warning
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2019-01-28
Roland Schulz
Resolve C++14 TODOs
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2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
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2019-01-26
Roland Schulz
Fix clang warning
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2019-01-25
Roland Schulz
Require C++14
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2019-01-25
Mark Abraham
Require clang 3.6
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2019-01-25
Mark Abraham
Fix post-submit build
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2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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2019-01-25
Mark Abraham
Use native cmake C++11 support
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2019-01-24
Paul Bauer
Change gcov to run on bs-mic
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2019-01-23
Roland Schulz
Rename gmx Variant to Any
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2019-01-23
Christian Blau
Multidimensional data in canonical layout.
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2019-01-23
Paul Bauer
Introduce string comparison function
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2019-01-22
Berk Hess
Add utility method to NbnxnPairlistGpu
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2019-01-22
Berk Hess
Remove now usused GPU alloc/free functions
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2019-01-22
Berk Hess
Convert NbnxnPairlistGpu to C++
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2019-01-22
Mark Abraham
Remove init_md and improve init_em
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2019-01-22
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
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2019-01-21
Szilárd Páll
Add CUDA CC 7.5 (Turing) support with nvcc
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2019-01-21
Berk Hess
Convert nbnxn_atomdata_t to C++
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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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2019-01-18
Mark Abraham
Remove ctest section called simple
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2019-01-18
M. Eric Irrgang
Remove .travis.yml Travis-CI config file.
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2019-01-17
Paul Bauer
Change ResidueTypes to class
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2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
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2019-01-16
Mark Abraham
Remove several unnecessary things
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2019-01-16
Berk Hess
Rename HostVector to PaddedHostVector
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2019-01-15
Mark Abraham
Reverted standard ExternalProject for FFTW download
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2019-01-15
Roland Schulz
Require cmake 3.9.6
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2019-01-15
Paul Bauer
Remove raw pointers in index handling
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2019-01-14
Kevin Boyd
Partial conversion of gmx msd to std::vector
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2019-01-14
Paul Bauer
Refactor AtomProperties into C++
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2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field in mdp
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2019-01-11
Paul Bauer
Make AtomProperties class with Impl
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2019-01-11
Mark Abraham
Use enum class for grompp directives
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2019-01-11
Mark Abraham
Fix typo in release notes
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2019-01-11
Mark Abraham
Add helper functionality for safer enumerations
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2019-01-11
David van der Spoel
Added low-level tests for improper dihedrals.
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-10
Berk Hess
Split nbnxn_atomdata_init()
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2019-01-10
Berk Hess
Change grid pointers in nbnxn search to references
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2019-01-10
Berk Hess
Split nbnxn_list_work_t and change to C++
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2019-01-10
Paul Bauer
Add mtop comparison function
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2019-01-10
Berk Hess
Use std::vector in NbnxnPairlistCpu
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2019-01-09
Mark Abraham
Fix eioNames
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2019-01-09
Berk Hess
Fix gcc-8 release warnings in tng_io
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2019-01-09
Berk Hess
Added DefaultInitializationAllocator
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2019-01-09
Kevin Boyd
Clean up PME load balancing struct
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2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
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2019-01-04
Berk Hess
Split nbnxn pairlist types for CPU and GPU
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2019-01-04
Berk Hess
Replace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize
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2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
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2019-01-04
Szilárd Páll
Fix formatting warning
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2019-01-04
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
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2018-12-30
David van der Spoel
Implemented native normal mode analysis tests.
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2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
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2018-12-22
Paul Bauer
Fix mdrun -nb GPU on non-gpu builds
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2018-12-22
Mark Abraham
Fix unused parameter warning
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2018-12-22
Aleksei Iupinov
Add a sanity check for OpenCL devices
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2018-12-22
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-11
Paul Bauer
Properly check for MSVC in build script
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2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
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2018-12-11
Berk Hess
Fix update groups with 2D/3D DLB
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2018-12-11
Berk Hess
Make large PME grids work on GPU
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2018-12-11
Berk Hess
Document mdrun mdp option modification
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2018-12-10
Pascal Merz
Failproof signal conversion
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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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2018-12-09
Mark Abraham
Fix POWER8 and POWER9 build
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2018-11-29
Paul Bauer
More fixes for ImageMagick test script
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2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
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2018-11-29
Mark Abraham
Removed erronous manual variable handling
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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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2018-11-28
Mark Abraham
Introduce GpuBonded
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2018-11-27
Szilárd Páll
Add ARMPL support to admin script
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2018-11-27
Szilárd Páll
Add tweaks to support ARMPL for FFTs
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2018-11-26
Paul Bauer
Fix newline printing in -v output
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2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-15
Paul Bauer
Refine FindSphinx
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2018-11-15
M. Eric Irrgang
Note GMX_ENABLE_CCACHE in build system docs.
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2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
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2018-11-15
Paul Bauer
Rework GMXAPI tests
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2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
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2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
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2018-11-11
Viacheslav Bolnykh
Fixing segfault in parallel MiMiC QM/MM runs
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2018-11-11
David van der Spoel
Fix entropy calculation in gmx anaeig
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2018-11-09
David van der Spoel
Change get_atom_index to allow multiple molecules.
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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
Mark Abraham
Pragma warning suppressins for icc+windows
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