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

biod.pnpi.spb.ru / alexxy / gromacs.git / shortlog

2020-03-05	Berk Hess	Add InteractionDefinitions	commit \| commitdiff \| tree \| snapshot
2020-03-04	Mark Abraham	Improve TPI handling	commit \| commitdiff \| tree \| snapshot
2020-03-04	Magnus Lundborg	Separate AWH parameter reading and checking	commit \| commitdiff \| tree \| snapshot
2020-03-04	Artem Zhmurov	Do not count PME only rank when initializing NBNXM	commit \| commitdiff \| tree \| snapshot
2020-03-04	Paul Bauer	Merge "Merge branch release-2020 into master"	commit \| commitdiff \| tree \| snapshot
2020-03-04	Christian Blau	Save excluded non-bonded interactions in .tpr file	commit \| commitdiff \| tree \| snapshot
2020-03-04	Christian Blau	Add classhelper macro to forbid copy, move and any...	commit \| commitdiff \| tree \| snapshot
2020-03-04	Paul Bauer	Merge branch release-2020 into master	commit \| commitdiff \| tree \| snapshot
2020-03-03	Artem Zhmurov	Move the PmePPCommGpu initialization from forcerec...	commit \| commitdiff \| tree \| snapshot
2020-03-03	Paul Bauer	Prepare for 2020.2	commit \| commitdiff \| tree \| snapshot
2020-03-03	Paul Bauer	Version 2020.1	commit \| commitdiff \| tree \| snapshot
2020-03-03	Paul Bauer	Always hash files when building from release tarball	commit \| commitdiff \| tree \| snapshot
2020-03-03	Alan Gray	Allow PME coordinate send before H2D coordinate transfer	commit \| commitdiff \| tree \| snapshot
2020-03-03	Magnus Lundborg	Store dHdL for all neighbor lambdas	commit \| commitdiff \| tree \| snapshot
2020-03-02	Paul Bauer	Add Cuda build to gitlab CI	commit \| commitdiff \| tree \| snapshot
2020-03-02	Berk Hess	Fix center of mass motion removal with frozen atoms	commit \| commitdiff \| tree \| snapshot
2020-03-02	Artem Zhmurov	Update the message on whether update and constraints...	commit \| commitdiff \| tree \| snapshot
2020-03-02	Berk Hess	Fix grompp unbound atom check	commit \| commitdiff \| tree \| snapshot
2020-03-02	Berk Hess	Fix nrdf with partial COMM removal	commit \| commitdiff \| tree \| snapshot
2020-03-02	Berk Hess	Fix too small pairlist buffer on Intel GPUs	commit \| commitdiff \| tree \| snapshot
2020-03-02	Paul Bauer	Revert "Remove frozen atoms from VCM groups"	commit \| commitdiff \| tree \| snapshot
2020-03-02	Paul Bauer	Remove frozen atoms from VCM groups	commit \| commitdiff \| tree \| snapshot
2020-03-02	Gilles Gouaillardet	Remove unused variable from nbnxm headers.	commit \| commitdiff \| tree \| snapshot
2020-02-28	Paul Bauer	Merge branch release-2019 into release-2020	commit \| commitdiff \| tree \| snapshot
2020-02-28	Paul Bauer	Define all CPU NB kernels	commit \| commitdiff \| tree \| snapshot
2020-02-28	Jonathan Vincent	Moves call to choose best performaing kernels to pme_gp...	commit \| commitdiff \| tree \| snapshot
2020-02-28	Paul Bauer	Version 2019.6	commit \| commitdiff \| tree \| snapshot
2020-02-27	Pascal Merz	Loosen gmxapi stopsignaler test	commit \| commitdiff \| tree \| snapshot
2020-02-27	M. Eric Irrgang	Resolve a Python linting error.	commit \| commitdiff \| tree \| snapshot
2020-02-27	M. Eric Irrgang	Fix broken Python error check.	commit \| commitdiff \| tree \| snapshot
2020-02-27	Pascal Merz	Use legacy code path for t_graph (modular simulator)	commit \| commitdiff \| tree \| snapshot
2020-02-27	Pascal Merz	Extract and expose function to determine whether molecu...	commit \| commitdiff \| tree \| snapshot
2020-02-26	Pascal Merz	Fix constraint contribution to dhdl (modular simulator)	commit \| commitdiff \| tree \| snapshot
2020-02-26	Szilárd Páll	Avoid mdrun terminate due to GPU sanity check errors	commit \| commitdiff \| tree \| snapshot
2020-02-26	Szilárd Páll	Document NVIDIA OpenCL broken on Volta and Turing	commit \| commitdiff \| tree \| snapshot
2020-02-26	Szilárd Páll	Remove outdated PME-GPU limitation in user guide	commit \| commitdiff \| tree \| snapshot
2020-02-26	Pascal Merz	Fix calculation of reciprocal terms in rerun	commit \| commitdiff \| tree \| snapshot
2020-02-25	Magnus Lundborg	Fix out of sync checkpoint files in simulations sharing...	commit \| commitdiff \| tree \| snapshot
2020-02-25	Artem Zhmurov	Fix the RVec to float3 conversion test	commit \| commitdiff \| tree \| snapshot
2020-02-25	Szilárd Páll	Improve GPU update tasks assignment consistency	commit \| commitdiff \| tree \| snapshot
2020-02-25	M. Eric Irrgang	Remove cruft and resolve deprecation warnings.	commit \| commitdiff \| tree \| snapshot
2020-02-25	Paul Bauer	Avoid integer overflow in dispersion correction	commit \| commitdiff \| tree \| snapshot
2020-02-25	Christian Blau	Document density-fit cross-correlation in .mdp options	commit \| commitdiff \| tree \| snapshot
2020-02-25	Paul Bauer	Revert "Expose vsite counting"	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Fix docstring bugs.	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Fix sphinx-build option typo.	commit \| commitdiff \| tree \| snapshot
2020-02-24	Paul Bauer	Fix clang-6 image template	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Let commandline_operation accept stdin.	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Make gmxapi.version.has_feature warning more useful.	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Use subprocess.run instead of subprocess.check	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Improve gmxapi.operation error handling.	commit \| commitdiff \| tree \| snapshot
2020-02-24	M. Eric Irrgang	Clarify annotation about GitLab CI Docker images.	commit \| commitdiff \| tree \| snapshot
2020-02-24	Pascal Merz	Use ArrayRef in compute_globals	commit \| commitdiff \| tree \| snapshot
2020-02-23	ejjordan	Use more forward declarations to removed header depende...	commit \| commitdiff \| tree \| snapshot
2020-02-23	Mark Abraham	Removed unused PME gather functionality	commit \| commitdiff \| tree \| snapshot
2020-02-22	David van der...	Fixed bug in gmx disre due to inconsistency in input.	commit \| commitdiff \| tree \| snapshot
2020-02-22	Artem Zhmurov	Add missing header and disable failing test	commit \| commitdiff \| tree \| snapshot
2020-02-21	Pascal Merz	Use legacy code path for NMR restraints (modular simulator)	commit \| commitdiff \| tree \| snapshot
2020-02-21	Pascal Merz	Correct for skewed box in non-DD modular simulator	commit \| commitdiff \| tree \| snapshot
2020-02-21	Berk Hess	Add fatal error when multisim runs sharing state have...	commit \| commitdiff \| tree \| snapshot
2020-02-21	M. Eric Irrgang	Simplify GitLab CI Dockerfiles.	commit \| commitdiff \| tree \| snapshot
2020-02-21	Paul Bauer	Fix Gitlab doc build	commit \| commitdiff \| tree \| snapshot
2020-02-21	Artem Zhmurov	Refactor and enable RVec to float conversion test	commit \| commitdiff \| tree \| snapshot
2020-02-20	Artem Zhmurov	Do not call PME GPU builder in CPU code paths	commit \| commitdiff \| tree \| snapshot
2020-02-20	Artem Zhmurov	Use GROMACS wrappers for EXPECT_THROW/NO_THROW in PME...	commit \| commitdiff \| tree \| snapshot
2020-02-20	Artem Zhmurov	Use CUDA float3 vector type instead of fvec in GPU...	commit \| commitdiff \| tree \| snapshot
2020-02-20	David van der...	Fixed bug in orires code that was checking too strict.	commit \| commitdiff \| tree \| snapshot
2020-02-20	David van der...	Fixed bug in orires code that was checking too strict.	commit \| commitdiff \| tree \| snapshot
2020-02-18	Mark Abraham	Added more docs and tests to EnumerationArray	commit \| commitdiff \| tree \| snapshot
2020-02-18	Christian Blau	Split MdModuleNotifications into topics	commit \| commitdiff \| tree \| snapshot
2020-02-18	David van der...	Fixed typo in GMXRC.csh.cmakein	commit \| commitdiff \| tree \| snapshot
2020-02-17	Szilárd Páll	Add simulation workload flag for dipole computation	commit \| commitdiff \| tree \| snapshot
2020-02-17	M. Eric Irrgang	Establish stubs for documenting GitLab configuration.	commit \| commitdiff \| tree \| snapshot
2020-02-15	M. Eric Irrgang	Reformat .gitlab-ci.yml	commit \| commitdiff \| tree \| snapshot
2020-02-15	Szilárd Páll	Fix gpuudpate and gpucomm matrix docs	commit \| commitdiff \| tree \| snapshot
2020-02-15	Berk Hess	Remove 1 pulse DD request	commit \| commitdiff \| tree \| snapshot
2020-02-15	Alan Gray	Multiple pulses for GPU Halo Exchange	commit \| commitdiff \| tree \| snapshot
2020-02-14	Pascal Merz	Expand test coverage of exact continuation tests	commit \| commitdiff \| tree \| snapshot
2020-02-14	Pascal Merz	Fix reading of checkpoints with Parrinello-Rahman ...	commit \| commitdiff \| tree \| snapshot
2020-02-14	Pascal Merz	Fix Parrinello-Rahman scaling on initial step (modular...	commit \| commitdiff \| tree \| snapshot
2020-02-14	Pascal Merz	Move modular simulator decision before checkpoint loading	commit \| commitdiff \| tree \| snapshot
2020-02-13	Pascal Merz	Fix checkNumberOfBondedInteractions bug	commit \| commitdiff \| tree \| snapshot
2020-02-13	Pascal Merz	Expose vsite counting	commit \| commitdiff \| tree \| snapshot
2020-02-12	Christian Blau	Introduce readXvgData to read xvg data into std::vector	commit \| commitdiff \| tree \| snapshot
2020-02-11	Artem Zhmurov	Clean up trivial function and duplicating macroses...	commit \| commitdiff \| tree \| snapshot
2020-02-11	Szilárd Páll	Fix incorrect GPU update task assignment fallback	commit \| commitdiff \| tree \| snapshot
2020-02-11	Artem Zhmurov	Fix the nightly failure	commit \| commitdiff \| tree \| snapshot
2020-02-10	Szilárd Páll	Avoid dev flags in triggering gpuupdate nightly matrix	commit \| commitdiff \| tree \| snapshot
2020-02-10	Szilárd Páll	Avoid (re)initializing GPU update without DD	commit \| commitdiff \| tree \| snapshot
2020-02-08	Artem Zhmurov	Temporary disable RVec->float3 conversion test to fix...	commit \| commitdiff \| tree \| snapshot
2020-02-06	Artem Zhmurov	Use RVec instead of float for x, v and f device buffers	commit \| commitdiff \| tree \| snapshot
2020-02-06	Szilárd Páll	Remove mu_tot from compute_globals()	commit \| commitdiff \| tree \| snapshot
2020-02-06	Artem Zhmurov	Move DeviceInfo into GPU traits	commit \| commitdiff \| tree \| snapshot
2020-02-05	Artem Zhmurov	Make OpenCL DeviceVendor into enum class and move to...	commit \| commitdiff \| tree \| snapshot
2020-02-05	Artem Zhmurov	Move non-bonded initialization out of the forcerec	commit \| commitdiff \| tree \| snapshot
2020-02-05	Pascal Merz	Test PaddedVector to ArrayRef conversion	commit \| commitdiff \| tree \| snapshot
2020-02-05	Alan Gray	Bug fix to avoid passing null object into cudaDestroyTe...	commit \| commitdiff \| tree \| snapshot
2020-02-05	Artem Zhmurov	Fix typo in and remove a couple of duplicates from...	commit \| commitdiff \| tree \| snapshot
2020-02-05	Paul Bauer	Use more MDLogger in preprocessing	commit \| commitdiff \| tree \| snapshot
2020-02-05	Berk Hess	Actually fix PME forces with FE without perturbed q/LJ	commit \| commitdiff \| tree \| snapshot
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