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

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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
2020-08-06	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
2020-07-27	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
2020-07-14	Pascal Merz	Separate energy data and element	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
2020-06-24	Artem Zhmurov	Fix minor nit-picks	commit \| commitdiff \| tree
2020-06-23	Mark Abraham	WIP: Finish removing compile_cpp_as_cuda	commit \| commitdiff \| tree
2020-06-22	Artem Zhmurov	Remove DeviceStream include from GPU traits	commit \| commitdiff \| tree
2020-06-09	M. Eric Irrgang	Improve usage of Python logging module.	commit \| commitdiff \| tree
2020-06-08	Artem Zhmurov	Move constraints related logic to constraints file	commit \| commitdiff \| tree
2020-06-08	Kevin Boyd	Replace nbnxn_buffer_flags_t with vector	commit \| commitdiff \| tree
2020-05-29	Artem Zhmurov	Unify initialization of GPU and CPU SETTLE	commit \| commitdiff \| tree
2020-05-26	M. Eric Irrgang	Normalize gmxapi related release-2020 job logic.	commit \| commitdiff \| tree
2020-05-25	Erik Lindahl	Fix warnings on llvm 11 compilers	commit \| commitdiff \| tree
2020-05-25	Paul Bauer	Fix awk error in clang-tidy script	commit \| commitdiff \| tree
2020-05-24	Paul Bauer	Add conversion from new to legacy symtab	commit \| commitdiff \| tree
2020-05-24	Kevin Boyd	Clean up grompp memory leaks in rotation and pull structures.	commit \| commitdiff \| tree
2020-05-24	Paul Bauer	Avoid parsing of fatalerror.cpp as lint failure	commit \| commitdiff \| tree
2020-05-22	Artem Zhmurov	Remove dependence of constraints on t_mdatoms	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Update docker image build scripts for master branch.	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Make sure CI script can call /bin/env python`	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Minor clean up to buildall.sh	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Allow llvm option already used in buildall.sh script.	commit \| commitdiff \| tree
2020-05-13	Paul Bauer	Fix check source error parsing	commit \| commitdiff \| tree
2020-05-11	Artem Zhmurov	Unify CUDA and OpenCL lookup-table creation	commit \| commitdiff \| tree
2020-05-05	Artem Zhmurov	Unify CUDA and OpenCL lookup-table creation	commit \| commitdiff \| tree
2020-05-04	Paul Bauer	Fix cmake error: Mixed styles of target_link_libraries...	commit \| commitdiff \| tree
2020-05-04	Artem Zhmurov	Unify CUDA and OpenCL lookup-table creation	commit \| commitdiff \| tree
2020-04-30	ejjordan	Add EOF newlines to eliminate compiler warnings	commit \| commitdiff \| tree
2020-04-30	ejjordan	Remove cmake logic that is outdated by requiring cmake...	commit \| commitdiff \| tree
2020-04-28	Roland Schulz	Add clang WA	commit \| commitdiff \| tree
2020-04-28	Roland Schulz	Fix MSVC 2019 test failures	commit \| commitdiff \| tree
2020-04-27	Artem Zhmurov	Fix the removal of COM velocity in case of GPU update	commit \| commitdiff \| tree
2020-04-27	Artem Zhmurov	Move PBC setup out of the launchKernel(...) in GPU...	commit \| commitdiff \| tree
2020-04-27	Paul Bauer	Fix segmentation fault in do_dssp	commit \| commitdiff \| tree
2020-04-25	Mark Abraham	Move configuration of global headers	commit \| commitdiff \| tree
2020-04-25	Paul Bauer	Fix copyright header	commit \| commitdiff \| tree
2020-04-25	Roland Schulz	Fix MSVC 2019 warnings	commit \| commitdiff \| tree
2020-04-23	Paul Bauer	Use branch point also for format and copyright check	commit \| commitdiff \| tree
2020-04-23	Mark Abraham	Mark HWLOC cmake cache variable as advanced	commit \| commitdiff \| tree
2020-04-22	Pascal Merz	Make init_dires independent of t_commrec	commit \| commitdiff \| tree
2020-04-21	Mark Abraham	Fix warnings with clang 9	commit \| commitdiff \| tree
2020-04-20	Artem Zhmurov	Fix the number of steps check when checkpoint is loaded	commit \| commitdiff \| tree
2020-04-20	Paul Bauer	Make tests check code for warnings same as the main...	commit \| commitdiff \| tree
2020-04-16	Artem Zhmurov	Unify CUDA and OpenCL lookup-table creation	commit \| commitdiff \| tree
2020-04-14	Pascal Merz	Make bonded interaction checking more robust (modular...	commit \| commitdiff \| tree
2020-04-13	Mark Abraham	Fix warnings for no-mpi build	commit \| commitdiff \| tree
2020-04-12	Mark Abraham	Removed unused variable in force table generation	commit \| commitdiff \| tree
2020-04-11	Paul Bauer	Add Image for GCC 7 and AMD OpenCL	commit \| commitdiff \| tree
2020-04-07	Mark Abraham	Replace EnumOption with EnumerationArrayOption	commit \| commitdiff \| tree
2020-04-07	M. Eric Irrgang	Prepare Python environments for GitLab CI pipeline.	commit \| commitdiff \| tree
2020-04-07	Pascal Merz	Make global topology constant in energyOutput.printAnnealing...	commit \| commitdiff \| tree
2020-04-06	Berk Hess	Move force buffer resizing to mdsetup	commit \| commitdiff \| tree
2020-04-06	Pascal Merz	Make bonded interaction checking more robust (modular...	commit \| commitdiff \| tree
2020-04-03	M. Eric Irrgang	Improve gmxapi Python package dependency resolution.	commit \| commitdiff \| tree
2020-04-03	M. Eric Irrgang	Prune change-management.rst and update links.	commit \| commitdiff \| tree
2020-03-31	M. Eric Irrgang	Prepare Python environments for GitLab CI pipeline.	commit \| commitdiff \| tree
2020-03-30	Mark Abraham	Set buffers appropriately so .xpm files can be read.	commit \| commitdiff \| tree
2020-03-30	M. Eric Irrgang	Require Python 3.6.	commit \| commitdiff \| tree
2020-03-23	Artem Zhmurov	Introduce DeviceStreamManager	commit \| commitdiff \| tree
2020-03-21	Paul Bauer	Add Documentation build to script	commit \| commitdiff \| tree
2020-03-19	Paul Bauer	Add script to generate CI Docker files	commit \| commitdiff \| tree
2020-03-19	Artem Zhmurov	Pass DeviceContext instead of GPU runtime data when...	commit \| commitdiff \| tree
2020-03-18	M. Eric Irrgang	Add stub Variables documentation to GitLab CI doc.	commit \| commitdiff \| tree
2020-03-17	Berk Hess	Disable Ewald dipole correction without DD	commit \| commitdiff \| tree
2020-03-16	M. Eric Irrgang	Define an argparse parent parser for container image...	commit \| commitdiff \| tree
2020-03-14	Mark Abraham	Move testing code to test directory	commit \| commitdiff \| tree
2020-03-12	Gilles Gouaillardet	grompp: fix the -ref <file> option	commit \| commitdiff \| tree
2020-03-10	Artem Zhmurov	Use init(..) function to build DeviceContext	commit \| commitdiff \| tree
2020-03-07	Berk Hess	Make shake work without graph	commit \| commitdiff \| tree
2020-03-04	Mark Abraham	Improve TPI handling	commit \| commitdiff \| tree
2020-03-02	Berk Hess	Fix center of mass motion removal with frozen atoms	commit \| commitdiff \| tree
2020-03-02	Artem Zhmurov	Update the message on whether update and constraints...	commit \| commitdiff \| tree
2020-03-02	Paul Bauer	Remove frozen atoms from VCM groups	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Loosen gmxapi stopsignaler test	commit \| commitdiff \| tree
2020-02-27	Pascal Merz	Extract and expose function to determine whether molecules...	commit \| commitdiff \| tree
2020-02-26	Szilárd Páll	Remove outdated PME-GPU limitation in user guide	commit \| commitdiff \| tree
2020-02-25	Magnus Lundborg	Fix out of sync checkpoint files in simulations sharing...	commit \| commitdiff \| tree
2020-02-24	Paul Bauer	Fix clang-6 image template	commit \| commitdiff \| tree
2020-02-20	Artem Zhmurov	Use CUDA float3 vector type instead of fvec in GPU...	commit \| commitdiff \| tree
2020-01-29	Paul Bauer	Workaround for Gitlab archive size	commit \| commitdiff \| tree
2020-01-29	Magnus Lundborg	More SIMD preparations in the FE calculations	commit \| commitdiff \| tree
2020-01-29	Paul Bauer	Add replacement for symbol table	commit \| commitdiff \| tree
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