BioD PNPI Git Repos - alexxy/gromacs.git/search

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2019-04-16	Paul Bauer	Refactor t_pindex	commit \| commitdiff \| tree
2019-04-16	Mark Abraham	Removed mdrun -gcom	commit \| commitdiff \| tree
2019-04-16	Artem Zhmurov	Fix for the memory access error in constraints test.	commit \| commitdiff \| tree
2019-04-10	Mark Abraham	Start making IMD and swap model IMDModule	commit \| commitdiff \| tree
2019-04-10	Mark Abraham	Reuse rvecs_differ in InteractiveMD module	commit \| commitdiff \| tree
2019-04-10	Mark Abraham	Make ImdSession into a Pimpl-ed class with factory...	commit \| commitdiff \| tree
2019-04-10	Mark Abraham	Reform IMD module	commit \| commitdiff \| tree
2019-04-09	M. Eric Irrgang	gmxapi 2019 Q1/Q2 project roadmap.	commit \| commitdiff \| tree
2019-04-07	Paul Bauer	Remove t_topology from two preprocess tools	commit \| commitdiff \| tree
2019-04-05	Christian Blau	densityfitting - MDModule declaration	commit \| commitdiff \| tree
2019-04-05	Szilárd Páll	Revert "Temporarily disable ARM HPC compiler in post...	commit \| commitdiff \| tree
2019-04-04	Paul Bauer	Update developer guide for changes to Gerrit	commit \| commitdiff \| tree
2019-04-03	Mark Abraham	Initial deactivation of group scheme.	commit \| commitdiff \| tree
2019-04-02	Paul Bauer	Refactor gpp_bond_atomtype	commit \| commitdiff \| tree
2019-04-02	Paul Bauer	Add std::string case insensitive compare	commit \| commitdiff \| tree
2019-04-02	Paul Bauer	Refactor gmx_group_t to SimulationAtomGroups	commit \| commitdiff \| tree
2019-04-02	Paul Bauer	Fix simulated annealing and add test	commit \| commitdiff \| tree
2019-04-02	Szilárd Páll	Temporarily disable ARM HPC compiler in post-submit	commit \| commitdiff \| tree
2019-04-01	Mark Abraham	Move MDModules initialization earlier	commit \| commitdiff \| tree
2019-04-01	Mark Abraham	Move enerdata ownership to mdrunner	commit \| commitdiff \| tree
2019-03-29	M. Eric Irrgang	Plumbing for gmxapi 2019 Q1/Q2 project roadmap.	commit \| commitdiff \| tree
2019-03-28	Berk Hess	Simplify nbnxm final force reduction	commit \| commitdiff \| tree
2019-03-28	Berk Hess	Move early return for nbnxm force reduction	commit \| commitdiff \| tree
2019-03-28	Berk Hess	Move PairlistSet declaration	commit \| commitdiff \| tree
2019-03-28	Berk Hess	Move nbnxm domainSetup to GridSet	commit \| commitdiff \| tree
2019-03-28	Berk Hess	Extract nbnxm PairlistSets	commit \| commitdiff \| tree
2019-03-28	Artem Zhmurov	GPU naming conventions	commit \| commitdiff \| tree
2019-03-27	Prashanth Kanduri	Moving put_atoms_in_box_omp() to pbc.h	commit \| commitdiff \| tree
2019-03-27	Prashanth Kanduri	Getting rid of use_GPU(nbv) function	commit \| commitdiff \| tree
2019-03-27	Prashanth Kanduri	Move stat function declarations to a new stat.h	commit \| commitdiff \| tree
2019-03-21	Szilárd Páll	Reorder PBC setup in do_force_lowlevel	commit \| commitdiff \| tree
2019-03-20	Berk Hess	Move around PairSearch code	commit \| commitdiff \| tree
2019-03-20	Mark Abraham	Clean up mdrun help description	commit \| commitdiff \| tree
2019-03-20	Mark Abraham	Improve mimic module	commit \| commitdiff \| tree
2019-03-19	Prashanth Kanduri	Move initialize_lambdas(...) to state	commit \| commitdiff \| tree
2019-03-18	Paul Bauer	Simple tests for C-style string comparison	commit \| commitdiff \| tree
2019-03-18	Prashanth Kanduri	Moving do_constraints_first(...) to constr.h	commit \| commitdiff \| tree
2019-03-14	Berk Hess	Fix compilation issue	commit \| commitdiff \| tree
2019-03-13	Szilárd Páll	Reorganize search-time code in do_force_cutsVERLET	commit \| commitdiff \| tree
2019-03-13	Szilárd Páll	Add haveGpuBondedWork flag to PpForceWorkload	commit \| commitdiff \| tree
2019-03-13	Szilárd Páll	Start modularizing force workload setup	commit \| commitdiff \| tree
2019-03-13	Paul Bauer	Remove custom datastructure in vsite preprocessing	commit \| commitdiff \| tree
2019-03-13	Paul Bauer	Fix errors caused by automatic rebase	commit \| commitdiff \| tree
2019-03-12	Mark Abraham	Fix memory leak	commit \| commitdiff \| tree
2019-03-08	Berk Hess	Clean up calc_verlet_buffer_size()	commit \| commitdiff \| tree
2019-03-08	Paul Bauer	Minor refactoring in vsite_parm	commit \| commitdiff \| tree
2019-03-07	Mark Abraham	Remove ineffective code for writing more TER fields...	commit \| commitdiff \| tree
2019-03-06	Mark Abraham	Clean up use of loop indices	commit \| commitdiff \| tree
2019-03-06	Berk Hess	Clean up nbnxm bounding box functions	commit \| commitdiff \| tree
2019-03-06	Berk Hess	Clean up nbnxm bounding boxes	commit \| commitdiff \| tree
2019-03-06	Berk Hess	Convert nbnxm bounding box to a struct	commit \| commitdiff \| tree
2019-03-06	Mark Abraham	Revert "Eliminate mdlib/mdrun.h"	commit \| commitdiff \| tree
2019-03-06	Mark Abraham	Eliminate mdlib/mdrun.h	commit \| commitdiff \| tree
2019-03-06	Mark Abraham	Minor modernization in gmx_dump	commit \| commitdiff \| tree
2019-03-05	Berk Hess	Turn nbnxn_grid_t into a class	commit \| commitdiff \| tree
2019-03-02	Szilárd Páll	Encapsulate force output setup in do_force_*	commit \| commitdiff \| tree
2019-03-02	Mark Abraham	Merge branch release-2019	commit \| commitdiff \| tree
2019-03-02	Mark Abraham	Remove defunct mdrun options	commit \| commitdiff \| tree
2019-02-27	Jukka Maatta	Make OpenCL dummyKernel to require a input parameter	commit \| commitdiff \| tree
2019-02-26	Mark Abraham	Add new line to trjconv notice to users	commit \| commitdiff \| tree
2019-02-25	Prashanth Kanduri	Moving do_pbc_mtop(...) functions to pbcutils from...	commit \| commitdiff \| tree
2019-02-25	Paul Bauer	Refactor ExclusionBlocks	commit \| commitdiff \| tree
2019-02-25	Mark Abraham	De-duplicate gmx_tmpnam and gmx_fopen_temporary	commit \| commitdiff \| tree
2019-02-23	Berk Hess	Move all nbnxm pruning details into module	commit \| commitdiff \| tree
2019-02-23	Berk Hess	Hide internals of nbnxm parlist	commit \| commitdiff \| tree
2019-02-22	Paul Bauer	Add tests for ExclusionBlocks	commit \| commitdiff \| tree
2019-02-21	Paul Bauer	Reorganize release notes	commit \| commitdiff \| tree
2019-02-21	Berk Hess	Minor nbnxm cleanup	commit \| commitdiff \| tree
2019-02-21	Berk Hess	Clean up nbnxm enums	commit \| commitdiff \| tree
2019-02-21	Artem Zhmurov	Test for LINCS and SHAKE constraints.	commit \| commitdiff \| tree
2019-02-21	Berk Hess	Simplify make_pairlist() call signature	commit \| commitdiff \| tree
2019-02-20	Paul Bauer	Fix release notes formatting	commit \| commitdiff \| tree
2019-02-17	Szilárd Páll	Improve GPU target compatibility error message	commit \| commitdiff \| tree
2019-02-17	Berk Hess	Use enum class for nbnxm locality	commit \| commitdiff \| tree
2019-02-17	Berk Hess	Extract nbnxm grid.h and pairlistwork.h	commit \| commitdiff \| tree
2019-02-17	Berk Hess	Fix compiler warnings	commit \| commitdiff \| tree
2019-02-17	Berk Hess	Move nbnxm details from sim_util.cpp to module	commit \| commitdiff \| tree
2019-02-16	Berk Hess	Move nbnxn files to nbnxm directory	commit \| commitdiff \| tree
2019-02-15	Szilárd Páll	Extend GpuEventSynchronizer to allow on-device sync	commit \| commitdiff \| tree
2019-02-15	Semen Yesylevskyy	Fixed misleading wording for membed option.	commit \| commitdiff \| tree
2019-02-15	Semen Yesylevskyy	Add new suggested external trajectory analysis tool	commit \| commitdiff \| tree
2019-02-15	Paul Bauer	Fix memory issues in preprocess	commit \| commitdiff \| tree
2019-02-15	Paul Bauer	Refactor vsite topology	commit \| commitdiff \| tree
2019-02-15	Paul Bauer	Fix tune_pme	commit \| commitdiff \| tree
2019-02-13	Mark Abraham	Improved electric-field docs	commit \| commitdiff \| tree
2019-02-13	Szilárd Páll	Disable instruction fusion on Power8	commit \| commitdiff \| tree
2019-02-13	Mark Abraham	Reduce coupling to paddedvector.h	commit \| commitdiff \| tree
2019-02-13	Paul Bauer	Move simulated tempering default setting	commit \| commitdiff \| tree
2019-02-12	Mark Abraham	Quiet clang warning	commit \| commitdiff \| tree
2019-02-12	Paul Bauer	Refactor t_restp	commit \| commitdiff \| tree
2019-02-11	Christian Blau	view on MultiDimArray	commit \| commitdiff \| tree
2019-02-11	Paul Bauer	Refactor t_hack to MoleculePatches	commit \| commitdiff \| tree
2019-02-11	Paul Bauer	Fix bug in residue type reading	commit \| commitdiff \| tree
2019-02-09	Berk Hess	Disallow rerun with perturbed masses or constraints	commit \| commitdiff \| tree
2019-02-08	Mark Abraham	Fix Intel compiler warning	commit \| commitdiff \| tree
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
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