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2019-02-08	David van der Spoel	Increase tolerance in Angle test.	commit \| commitdiff \| tree
2019-02-08	Thomas Ullmann	separated .rst documentation of dihedral PCA and hydrogen...	commit \| commitdiff \| tree
2019-02-07	Christian Blau	mdspan - add bracket operator slicing	commit \| commitdiff \| tree
2019-02-07	Roland Schulz	Revert size to be unsigned for ArrayRef	commit \| commitdiff \| tree
2019-02-06	Paul Bauer	Refactor t_hackblock	commit \| commitdiff \| tree
2019-02-04	Roland Schulz	Rename all source files from - to _ for consistency.	commit \| commitdiff \| tree
2019-02-04	Roland Schulz	Fix cmake policy warning	commit \| commitdiff \| tree
2019-01-28	Roland Schulz	Resolve C++14 TODOs	commit \| commitdiff \| tree
2019-01-28	Mark Abraham	Bump CUDA requirement to 9.0	commit \| commitdiff \| tree
2019-01-26	Roland Schulz	Fix clang warning	commit \| commitdiff \| tree
2019-01-25	Roland Schulz	Require C++14	commit \| commitdiff \| tree
2019-01-25	Mark Abraham	Require clang 3.6	commit \| commitdiff \| tree
2019-01-25	Mark Abraham	Fix post-submit build	commit \| commitdiff \| tree
2019-01-25	Mark Abraham	Bump required gcc compiler to 5.1	commit \| commitdiff \| tree
2019-01-25	Mark Abraham	Use native cmake C++11 support	commit \| commitdiff \| tree
2019-01-24	Paul Bauer	Change gcov to run on bs-mic	commit \| commitdiff \| tree
2019-01-23	Roland Schulz	Rename gmx Variant to Any	commit \| commitdiff \| tree
2019-01-23	Christian Blau	Multidimensional data in canonical layout.	commit \| commitdiff \| tree
2019-01-23	Paul Bauer	Introduce string comparison function	commit \| commitdiff \| tree
2019-01-22	Berk Hess	Add utility method to NbnxnPairlistGpu	commit \| commitdiff \| tree
2019-01-22	Berk Hess	Remove now usused GPU alloc/free functions	commit \| commitdiff \| tree
2019-01-22	Berk Hess	Convert NbnxnPairlistGpu to C++	commit \| commitdiff \| tree
2019-01-22	Mark Abraham	Remove init_md and improve init_em	commit \| commitdiff \| tree
2019-01-22	Christoph Junghans	gmxManageLmfit.cmake: enforce usage of 7.0	commit \| commitdiff \| tree
2019-01-21	Szilárd Páll	Add CUDA CC 7.5 (Turing) support with nvcc	commit \| commitdiff \| tree
2019-01-21	Berk Hess	Convert nbnxn_atomdata_t to C++	commit \| commitdiff \| tree
2019-01-21	Paul Bauer	Refactor ResidueTypes	commit \| commitdiff \| tree
2019-01-18	Paul Bauer	Change one gmx_mtop_t atom loop to C++	commit \| commitdiff \| tree
2019-01-18	Mark Abraham	Remove ctest section called simple	commit \| commitdiff \| tree
2019-01-18	M. Eric Irrgang	Remove .travis.yml Travis-CI config file.	commit \| commitdiff \| tree
2019-01-17	Paul Bauer	Change ResidueTypes to class	commit \| commitdiff \| tree
2019-01-16	Mark Abraham	Migrate test configuration off bs_mac	commit \| commitdiff \| tree
2019-01-16	Mark Abraham	Remove several unnecessary things	commit \| commitdiff \| tree
2019-01-16	Berk Hess	Rename HostVector to PaddedHostVector	commit \| commitdiff \| tree
2019-01-15	Mark Abraham	Reverted standard ExternalProject for FFTW download	commit \| commitdiff \| tree
2019-01-15	Roland Schulz	Require cmake 3.9.6	commit \| commitdiff \| tree
2019-01-15	Paul Bauer	Remove raw pointers in index handling	commit \| commitdiff \| tree
2019-01-14	Kevin Boyd	Partial conversion of gmx msd to std::vector	commit \| commitdiff \| tree
2019-01-14	Paul Bauer	Refactor AtomProperties into C++	commit \| commitdiff \| tree
2019-01-13	Kevin Boyd	Add grompp check for usage of "define" field in mdp	commit \| commitdiff \| tree
2019-01-11	Paul Bauer	Make AtomProperties class with Impl	commit \| commitdiff \| tree
2019-01-11	Mark Abraham	Use enum class for grompp directives	commit \| commitdiff \| tree
2019-01-11	Mark Abraham	Fix typo in release notes	commit \| commitdiff \| tree
2019-01-11	Mark Abraham	Add helper functionality for safer enumerations	commit \| commitdiff \| tree
2019-01-11	David van der Spoel	Added low-level tests for improper dihedrals.	commit \| commitdiff \| tree
2019-01-10	Mark Abraham	Add more checks for division by zero	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Split nbnxn_atomdata_init()	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Change grid pointers in nbnxn search to references	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Split nbnxn_list_work_t and change to C++	commit \| commitdiff \| tree
2019-01-10	Paul Bauer	Add mtop comparison function	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Use std::vector in NbnxnPairlistCpu	commit \| commitdiff \| tree
2019-01-09	Mark Abraham	Fix eioNames	commit \| commitdiff \| tree
2019-01-09	Berk Hess	Fix gcc-8 release warnings in tng_io	commit \| commitdiff \| tree
2019-01-09	Berk Hess	Added DefaultInitializationAllocator	commit \| commitdiff \| tree
2019-01-09	Kevin Boyd	Clean up PME load balancing struct	commit \| commitdiff \| tree
2019-01-07	Mark Abraham	Finish removing group-scheme all-vs-all support	commit \| commitdiff \| tree
2019-01-04	Berk Hess	Split nbnxn pairlist types for CPU and GPU	commit \| commitdiff \| tree
2019-01-04	Berk Hess	Replace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize	commit \| commitdiff \| tree
2019-01-04	Paul Bauer	Change gmx_localtop_t to C++	commit \| commitdiff \| tree
2019-01-04	Szilárd Páll	Fix formatting warning	commit \| commitdiff \| tree
2019-01-04	Christoph Junghans	gmxManageLmfit.cmake: enforce usage of 7.0	commit \| commitdiff \| tree
2018-12-30	David van der Spoel	Implemented native normal mode analysis tests.	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Remove unused function declarations in update.h	commit \| commitdiff \| tree
2018-12-22	Paul Bauer	Fix mdrun -nb GPU on non-gpu builds	commit \| commitdiff \| tree
2018-12-22	Mark Abraham	Fix unused parameter warning	commit \| commitdiff \| tree
2018-12-22	Aleksei Iupinov	Add a sanity check for OpenCL devices	commit \| commitdiff \| tree
2018-12-22	Jiannan Liu	Missing factor of 2 in cos-acceleration	commit \| commitdiff \| tree
2018-12-11	Paul Bauer	Properly check for MSVC in build script	commit \| commitdiff \| tree
2018-12-11	Szilárd Páll	Tweak the bonded GPU energy copy/wait operations	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Fix update groups with 2D/3D DLB	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Make large PME grids work on GPU	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Document mdrun mdp option modification	commit \| commitdiff \| tree
2018-12-10	Pascal Merz	Failproof signal conversion	commit \| commitdiff \| tree
2018-12-10	Paul Bauer	Make release notes html only	commit \| commitdiff \| tree
2018-12-10	Paul Bauer	Change toctree depth in PDF manual	commit \| commitdiff \| tree
2018-12-09	Mark Abraham	Fix POWER8 and POWER9 build	commit \| commitdiff \| tree
2018-11-29	Paul Bauer	More fixes for ImageMagick test script	commit \| commitdiff \| tree
2018-11-29	Magnus Lundborg	Make pull with COM from previous step work with MPI	commit \| commitdiff \| tree
2018-11-29	Mark Abraham	Removed erronous manual variable handling	commit \| commitdiff \| tree
2018-11-29	Paul Bauer	Fix reference manual image sizes	commit \| commitdiff \| tree
2018-11-29	Paul Bauer	Fix reference manual doc build	commit \| commitdiff \| tree
2018-11-28	Paul Bauer	Fix gcc-8 warnings	commit \| commitdiff \| tree
2018-11-28	Mark Abraham	Introduce GpuBonded	commit \| commitdiff \| tree
2018-11-27	Szilárd Páll	Add ARMPL support to admin script	commit \| commitdiff \| tree
2018-11-27	Szilárd Páll	Add tweaks to support ARMPL for FFTs	commit \| commitdiff \| tree
2018-11-26	Paul Bauer	Fix newline printing in -v output	commit \| commitdiff \| tree
2018-11-22	Mark Abraham	Merge "Merge branch 'release-2019'"	commit \| commitdiff \| tree
2018-11-20	Mark Abraham	Partial revert of "Fix inefficient shell minimization"	commit \| commitdiff \| tree
2018-11-20	Mark Abraham	Merge "Merge release-2019 into master"	commit \| commitdiff \| tree
2018-11-15	Paul Bauer	Refine FindSphinx	commit \| commitdiff \| tree
2018-11-15	M. Eric Irrgang	Note GMX_ENABLE_CCACHE in build system docs.	commit \| commitdiff \| tree
2018-11-15	Mark Abraham	Fix checkpoint restart of tpr with infinite step count	commit \| commitdiff \| tree
2018-11-15	Paul Bauer	Rework GMXAPI tests	commit \| commitdiff \| tree
2018-11-15	Mark Abraham	Relax arbitrary tolerance on rerun test	commit \| commitdiff \| tree
2018-11-14	Mark Abraham	Fix OpenCL mdrun from installed path	commit \| commitdiff \| tree
2018-11-11	Viacheslav Bolnykh	Fixing segfault in parallel MiMiC QM/MM runs	commit \| commitdiff \| tree
2018-11-11	David van der Spoel	Fix entropy calculation in gmx anaeig	commit \| commitdiff \| tree
2018-11-09	David van der Spoel	Change get_atom_index to allow multiple molecules.	commit \| commitdiff \| tree
2018-11-08	Paul Bauer	Issue fatal error if checkpoint does not suit the .tpr	commit \| commitdiff \| tree
2018-11-08	Mark Abraham	Pragma warning suppressins for icc+windows	commit \| commitdiff \| tree
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