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

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2021-01-29	Paul Bauer	Prepare for first 2021 patch release	commit \| commitdiff \| tree
2021-01-25	Mark Abraham	Use ctest better to run NB-LIB sample code as a test	commit \| commitdiff \| tree
2021-01-21	Andrey Alekseenko	Keep the number of tMPI ranks consistent with the number...	commit \| commitdiff \| tree
2021-01-07	Gilles Gouaillardet	arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...	commit \| commitdiff \| tree
2021-01-05	Szilárd Páll	Update src/regressiontests URLs to https	commit \| commitdiff \| tree
2021-01-05	Kevin Boyd	Fix broken random seed generation.	commit \| commitdiff \| tree
2020-12-31	Szilárd Páll	Bump version post-release to rc2	commit \| commitdiff \| tree
2020-12-14	Paul Bauer	Fix pull group index handling	commit \| commitdiff \| tree
2020-12-14	Magnus Lundborg	Fix incorrect AWH free-energy output with multiple...	commit \| commitdiff \| tree
2020-12-11	Pascal Merz	Restrict force frame comparison for FEP tests	commit \| commitdiff \| tree
2020-12-07	Pascal Merz	Fix Nose-Hoover conserved energy	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Fixes post submit broken by 05f02ab82	commit \| commitdiff \| tree
2020-12-02	Pascal Merz	Separate simulator comparison tests	commit \| commitdiff \| tree
2020-11-30	Paul Bauer	Add tests for newer GCC versions	commit \| commitdiff \| tree
2020-11-29	M. Eric Irrgang	Improve accessibility of pytest documentation.	commit \| commitdiff \| tree
2020-11-29	Paul Bauer	Fix build on CentOS 7	commit \| commitdiff \| tree
2020-11-24	Paul Bauer	Fix gmx h2order -d option	commit \| commitdiff \| tree
2020-11-10	Andrey Alekseenko	Fix "GMX_CUDA\|OCL_NB_EWALD_TWINCUT is disabling twin...	commit \| commitdiff \| tree
2020-11-09	Paul Bauer	Use images from GitLab docker repository	commit \| commitdiff \| tree
2020-11-09	Andrey Alekseenko	Fix intemittent MdrunIOTests segfault	commit \| commitdiff \| tree
2020-11-05	Berk Hess	Copy position restraint parameters with MTS	commit \| commitdiff \| tree
2020-11-04	Mark Abraham	Fix use of config.h in halo exchange tests	commit \| commitdiff \| tree
2020-11-03	Alan Gray	Add more halo exchange unit test variations	commit \| commitdiff \| tree
2020-11-03	Szilárd Páll	Add missing wallcycle_stop	commit \| commitdiff \| tree
2020-11-03	Magnus Lundborg	Remove TODO regarding AWH cover threshold along lambda...	commit \| commitdiff \| tree
2020-10-30	Paul Bauer	Fix build issues with Clang CUDA	commit \| commitdiff \| tree
2020-10-27	Szilárd Páll	Fix clang-tidy v10 warnigns in OpenCL kernels	commit \| commitdiff \| tree
2020-10-22	Artem Zhmurov	Introduce intermediate variable so that compiler will...	commit \| commitdiff \| tree
2020-10-22	Mark Abraham	Compile host code with c++14 where needed	commit \| commitdiff \| tree
2020-10-22	Christian Blau	Change outdated remdine references to gitlab	commit \| commitdiff \| tree
2020-10-22	Szilárd Páll	Add missing GPU force reduction cycle counting	commit \| commitdiff \| tree
2020-10-21	Mark Abraham	Fix C++ language flag propagation to nvcc	commit \| commitdiff \| tree
2020-10-18	Paul Bauer	Enable MSVC and MacOSX testing on Github	commit \| commitdiff \| tree
2020-10-14	Mark Abraham	Fix compilation with MSVC	commit \| commitdiff \| tree
2020-10-14	Mark Abraham	Fix string interpolation error	commit \| commitdiff \| tree
2020-10-12	Gilles Gouaillardet	Fix nblib flags	commit \| commitdiff \| tree
2020-10-12	Artem Zhmurov	Fix the seeding of PRNG when it is used instead of RG	commit \| commitdiff \| tree
2020-10-09	Magnus Lundborg	AWH: Remove random term from FEP tests	commit \| commitdiff \| tree
2020-10-08	M. Eric Irrgang	Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.	commit \| commitdiff \| tree
2020-10-08	Andrey Alekseenko	Activate SYCL build on CI	commit \| commitdiff \| tree
2020-10-07	Mark Abraham	Update to oneAPI beta09	commit \| commitdiff \| tree
2020-10-07	Andrey Alekseenko	Make LeapFrogGpu less tied to CUDA	commit \| commitdiff \| tree
2020-10-02	Alan Gray	Use workload data structures for GPU halo exchange...	commit \| commitdiff \| tree
2020-10-01	Paul Bauer	Break up MPI tests	commit \| commitdiff \| tree
2020-09-30	Paul Bauer	Add new GROMACS logo and use it in the manual.	commit \| commitdiff \| tree
2020-09-29	Pascal Merz	Fix bug resetting mdatoms masses to lambda=0 state	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Clarifications for ResourceAssignment interface.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Support ResourceAssignment interface for tMPI library...	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Allow MPI-enabled clients to provide the library communicator.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Use MpiContextManager to provide MPI communicator.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Relocate MpiContextManager.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Interface updates allowing client to provide MPI communicator.	commit \| commitdiff \| tree
2020-09-28	Mark Abraham	Fix check for BitScanReverse64	commit \| commitdiff \| tree
2020-09-28	Berk Hess	Fix dispersion correction table generation	commit \| commitdiff \| tree
2020-09-25	Andrey Alekseenko	Fix #3668	commit \| commitdiff \| tree
2020-09-25	Pascal Merz	Replace FramesToCompare enum by MaxNumFrames	commit \| commitdiff \| tree
2020-09-25	Mark Abraham	Ensure the modular simulator runs only when it should	commit \| commitdiff \| tree
2020-09-24	Szilárd Páll	Improve OpenCL log/error reporting	commit \| commitdiff \| tree
2020-09-23	Andrey Alekseenko	Fix false-positives in checkDeviceBuffer for OpenCL	commit \| commitdiff \| tree
2020-09-23	Pascal Merz	Implement Berendsen thermostat for modular simulator	commit \| commitdiff \| tree
2020-09-22	Mark Abraham	Split mdrun-test	commit \| commitdiff \| tree
2020-09-22	Andrey Alekseenko	Draft: Fix compilation	commit \| commitdiff \| tree
2020-09-21	Paul Bauer	Fix script building all CI containers and add gcovr	commit \| commitdiff \| tree
2020-09-21	Artem Zhmurov	Move the message to the deprEcation-policy file	commit \| commitdiff \| tree
2020-09-18	Pascal Merz	Refactor v-rescale thermostat to allow for other algorithms	commit \| commitdiff \| tree
2020-09-18	M. Eric Irrgang	Improve naming and docs.	commit \| commitdiff \| tree
2020-09-17	Berk Hess	Move bNonbonded flag from t_forcerec to SimulationWorkload	commit \| commitdiff \| tree
2020-09-17	Gilles Gouaillardet	hardware: only check RDTSCP on x86 platforms	commit \| commitdiff \| tree
2020-09-15	Berk Hess	Fix task assignment with multiruns	commit \| commitdiff \| tree
2020-09-14	Artem Zhmurov	Use common device context header for OpenCL	commit \| commitdiff \| tree
2020-09-12	Mark Abraham	Fix GPU device info broadcast with MPI	commit \| commitdiff \| tree
2020-09-11	Paul Bauer	Force use of Python3 in Doxygen CMakeFiles	commit \| commitdiff \| tree
2020-09-07	Paul Bauer	Fix output string for GPU support	commit \| commitdiff \| tree
2020-09-03	Alan Gray	Fix bug in Lincs GPU setup	commit \| commitdiff \| tree
2020-08-28	Berk Hess	Add SIMD version of harmonic bonds	commit \| commitdiff \| tree
2020-08-17	Mark Abraham	Allow simpler use of scripted container builds	commit \| commitdiff \| tree
2020-08-17	Mark Abraham	Support oneAPI in gitlab CI	commit \| commitdiff \| tree
2020-08-17	Paul Bauer	Reduce artifact size	commit \| commitdiff \| tree
2020-08-14	Berk Hess	Add SIMD bonded tests and improve SIMD angles()	commit \| commitdiff \| tree
2020-08-13	Erik Lindahl	CMake SYCL & Intel OpenMP handling	commit \| commitdiff \| tree
2020-08-12	Mark Abraham	Revert to CUDA 10 image for CI	commit \| commitdiff \| tree
2020-08-12	Berk Hess	Fix virtual site vsiten indexing bug	commit \| commitdiff \| tree
2020-08-07	Christian Blau	Fixed the mis-fix	commit \| commitdiff \| tree
2020-08-06	Mark Abraham	Keep all the infra and the user happy	commit \| commitdiff \| tree
2020-08-04	Erik Lindahl	Simplified uniform GPU selection in CMake	commit \| commitdiff \| tree
2020-08-04	Alan Gray	Fix compilation issue: pass variable of expected type...	commit \| commitdiff \| tree
2020-07-31	Mark Abraham	Release configs were using a wrong build type	commit \| commitdiff \| tree
2020-07-31	Mark Abraham	Release configs were using a wrong build type	commit \| commitdiff \| tree
2020-07-27	Mark Abraham	Fix warnings in release builds	commit \| commitdiff \| tree
2020-07-27	Mark Abraham	Fix RDTSCP handling	commit \| commitdiff \| tree
2020-07-20	Magnus Lundborg	Two sets of coefficients for Coulomb FEP PME on GPU	commit \| commitdiff \| tree
2020-07-18	Pascal Merz	Follow up to "Separate StatePropagatorData element...	commit \| commitdiff \| tree
2020-07-15	Alexey Shvetsov	Allow to compile template with gmx-lagacyapi enabled	commit \| commitdiff \| tree
2020-07-14	Pascal Merz	Separate energy data and element	commit \| commitdiff \| tree
2020-07-11	M. Eric Irrgang	Fix libgromacs CMake target install syntax.	commit \| commitdiff \| tree
2020-07-11	Christoph Junghans	cmake: export cxx standard	commit \| commitdiff \| tree
2020-07-01	Paul Bauer	Revert "Make everything run on Gitlab infrastructure."	commit \| commitdiff \| tree
2020-06-27	M. Eric Irrgang	Add missing ABI header.	commit \| commitdiff \| tree
2020-06-26	ejjordan	Increase BD ulp tolerance to avoid spurious test failures	commit \| commitdiff \| tree
2020-06-24	Roland Schulz	Fix OpenCL install	commit \| commitdiff \| tree
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