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alexxy/gromacs.git
2020-03-04 Christian BlauSave excluded non-bonded interactions in .tpr file commit | commitdiff | tree | snapshot
2020-03-04 Christian BlauAdd classhelper macro to forbid copy, move and any... commit | commitdiff | tree | snapshot
2020-03-03 Artem ZhmurovMove the PmePPCommGpu initialization from forcerec... commit | commitdiff | tree | snapshot
2020-03-03 Magnus LundborgStore dHdL for all neighbor lambdas commit | commitdiff | tree | snapshot
2020-03-02 Gilles GouaillardetRemove unused variable from nbnxm headers. commit | commitdiff | tree | snapshot
2020-02-27 M. Eric IrrgangResolve a Python linting error. commit | commitdiff | tree | snapshot
2020-02-27 M. Eric IrrgangFix broken Python error check. commit | commitdiff | tree | snapshot
2020-02-25 Artem ZhmurovFix the RVec to float3 conversion test commit | commitdiff | tree | snapshot
2020-02-25 M. Eric IrrgangRemove cruft and resolve deprecation warnings. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangFix docstring bugs. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangFix sphinx-build option typo. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangLet commandline_operation accept stdin. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangMake gmxapi.version.has_feature warning more useful. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangUse subprocess.run instead of subprocess.check commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangImprove gmxapi.operation error handling. commit | commitdiff | tree | snapshot
2020-02-24 M. Eric IrrgangClarify annotation about GitLab CI Docker images. commit | commitdiff | tree | snapshot
2020-02-24 Pascal MerzUse ArrayRef in compute_globals commit | commitdiff | tree | snapshot
2020-02-23 ejjordanUse more forward declarations to removed header depende... commit | commitdiff | tree | snapshot
2020-02-23 Mark AbrahamRemoved unused PME gather functionality commit | commitdiff | tree | snapshot
2020-02-22 Artem ZhmurovAdd missing header and disable failing test commit | commitdiff | tree | snapshot
2020-02-21 Paul BauerFix Gitlab doc build commit | commitdiff | tree | snapshot
2020-02-21 Artem ZhmurovRefactor and enable RVec to float conversion test commit | commitdiff | tree | snapshot
2020-02-20 Artem ZhmurovDo not call PME GPU builder in CPU code paths commit | commitdiff | tree | snapshot
2020-02-20 Artem ZhmurovUse GROMACS wrappers for EXPECT_THROW/NO_THROW in PME... commit | commitdiff | tree | snapshot
2020-02-20 Artem ZhmurovUse CUDA float3 vector type instead of fvec in GPU... commit | commitdiff | tree | snapshot
2020-02-18 Mark AbrahamAdded more docs and tests to EnumerationArray commit | commitdiff | tree | snapshot
2020-02-18 Christian BlauSplit MdModuleNotifications into topics commit | commitdiff | tree | snapshot
2020-02-17 Szilárd PállAdd simulation workload flag for dipole computation commit | commitdiff | tree | snapshot
2020-02-17 M. Eric IrrgangEstablish stubs for documenting GitLab configuration. commit | commitdiff | tree | snapshot
2020-02-15 M. Eric IrrgangReformat .gitlab-ci.yml commit | commitdiff | tree | snapshot
2020-02-15 Berk HessRemove 1 pulse DD request commit | commitdiff | tree | snapshot
2020-02-15 Alan GrayMultiple pulses for GPU Halo Exchange commit | commitdiff | tree | snapshot
2020-02-12 Christian BlauIntroduce readXvgData to read xvg data into std::vector commit | commitdiff | tree | snapshot
2020-02-11 Artem ZhmurovClean up trivial function and duplicating macroses... commit | commitdiff | tree | snapshot
2020-02-11 Artem ZhmurovFix the nightly failure commit | commitdiff | tree | snapshot
2020-02-08 Artem ZhmurovTemporary disable RVec->float3 conversion test to fix... commit | commitdiff | tree | snapshot
2020-02-06 Artem ZhmurovUse RVec instead of float for x, v and f device buffers commit | commitdiff | tree | snapshot
2020-02-06 Szilárd PállRemove mu_tot from compute_globals() commit | commitdiff | tree | snapshot
2020-02-06 Artem ZhmurovMove DeviceInfo into GPU traits commit | commitdiff | tree | snapshot
2020-02-05 Artem ZhmurovMake OpenCL DeviceVendor into enum class and move to... commit | commitdiff | tree | snapshot
2020-02-05 Artem ZhmurovMove non-bonded initialization out of the forcerec commit | commitdiff | tree | snapshot
2020-02-05 Pascal MerzTest PaddedVector to ArrayRef conversion commit | commitdiff | tree | snapshot
2020-02-05 Artem ZhmurovFix typo in and remove a couple of duplicates from... commit | commitdiff | tree | snapshot
2020-02-05 Paul BauerUse more MDLogger in preprocessing commit | commitdiff | tree | snapshot
2020-02-05 Pascal MerzMinor improvements to vcm.cpp commit | commitdiff | tree | snapshot
2020-02-05 Pascal MerzMerge VV implementations of ComputeGlobalsElement commit | commitdiff | tree | snapshot
2020-02-03 Artem ZhmurovEnable GPU update for supported cases of FEP commit | commitdiff | tree | snapshot
2020-02-01 Artem ZhmurovCouple cool quotes commit | commitdiff | tree | snapshot
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" commit | commitdiff | tree | snapshot
2020-01-31 Paul BauerUse MDLogger in grompp commit | commitdiff | tree | snapshot
2020-01-31 Szilárd PállEliminate the legacyFlags manipulation in do_force() commit | commitdiff | tree | snapshot
2020-01-31 Pascal MerzModular simulator: Allow for nullptr in element list... commit | commitdiff | tree | snapshot
2020-01-31 Paul BauerStart using MDLogger in gmxpreprocess commit | commitdiff | tree | snapshot
2020-01-31 Christian BlauDocumentation fix for local atom set data commit | commitdiff | tree | snapshot
2020-01-31 Pascal MerzStatePropagatorData: Make const box getters const functions commit | commitdiff | tree | snapshot
2020-01-31 Szilárd PállRemove BufferOpsUseGpu enum commit | commitdiff | tree | snapshot
2020-01-31 Pascal MerzMake t_inputrec const in ComputeGlobalsElement commit | commitdiff | tree | snapshot
2020-01-30 Artem ZhmurovCleaning booleans in NBNXM in OpenCL build commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovReorganize GPU stuff initialization in PME-only ranks commit | commitdiff | tree | snapshot
2020-01-29 Magnus LundborgMore SIMD preparations in the FE calculations commit | commitdiff | tree | snapshot
2020-01-29 Paul BauerAdd replacement for symbol table commit | commitdiff | tree | snapshot
2020-01-29 Szilárd PállSmall improvement in OpenCL error handling commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovSplit and move the checkDeviceBuffer(...) function... commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovRemove the rest of the device coordinates management... commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovRename UpdateConstraintsCuda to UpdateConstraintsGpu commit | commitdiff | tree | snapshot
2020-01-28 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff | tree | snapshot
2020-01-27 Mark AbrahamUpdate some nbnxm kernel constants to constexpr commit | commitdiff | tree | snapshot
2020-01-27 Mark AbrahamRemove element-size member fields commit | commitdiff | tree | snapshot
2020-01-27 Mark AbrahamMake NbnxnGpu class with constructor commit | commitdiff | tree | snapshot
2020-01-24 Paul BauerAdd cool quotes commit | commitdiff | tree | snapshot
2020-01-24 Szilárd PállAdd target for offline PME OpenCL compilation commit | commitdiff | tree | snapshot
2020-01-24 Magnus LundborgRemoved SC RPower 48 from FEP kernel commit | commitdiff | tree | snapshot
2020-01-24 Szilárd PállFix deadlock in PP-PME balancing startup delay commit | commitdiff | tree | snapshot
2020-01-24 Paul BauerUse utf-8 for python file reading commit | commitdiff | tree | snapshot
2020-01-23 Magnus LundborgMinor cosmetic improvements in AWH commit | commitdiff | tree | snapshot
2020-01-23 Berk HessFix DD rank count prime check commit | commitdiff | tree | snapshot
2020-01-23 Artem ZhmurovFix a couple of commas in cool quotes commit | commitdiff | tree | snapshot
2020-01-23 Gaurav GargFix PME checks in GPU update assignment decision commit | commitdiff | tree | snapshot
2020-01-22 Berk HessMinor cleanup in constraint and shellfc code commit | commitdiff | tree | snapshot
2020-01-22 Berk HessFix illegal memory access in PME communication commit | commitdiff | tree | snapshot
2020-01-22 Berk HessClarify COMM/posres grompp note commit | commitdiff | tree | snapshot
2020-01-21 Paul BauerFix documentation error with doxygen >1.8.16 commit | commitdiff | tree | snapshot
2020-01-20 Artem ZhmurovRename SettleCuda to SettleGpu commit | commitdiff | tree | snapshot
2020-01-20 Berk HessUse ArrayRef(WithPadding) in constraint code commit | commitdiff | tree | snapshot
2020-01-20 Artem ZhmurovRename LincsCuda into LincsGpu commit | commitdiff | tree | snapshot
2020-01-20 Artem ZhmurovRename LeapFrogCuda to LeapFrogGpu commit | commitdiff | tree | snapshot
2020-01-20 Berk HessUse std::vector in shellfc commit | commitdiff | tree | snapshot
2020-01-19 Szilárd PállTemplate X buffer ops on setFillerCoords commit | commitdiff | tree | snapshot
2020-01-17 Paul BauerActually fix Gitlab doc build commit | commitdiff | tree | snapshot
2020-01-17 Mark AbrahamRegularize nbnxm module doxygen commit | commitdiff | tree | snapshot
2020-01-17 Paul BauerFix bad link in developer docs commit | commitdiff | tree | snapshot
2020-01-17 Berk HessAdd check for shells and GPU update commit | commitdiff | tree | snapshot
2020-01-16 Berk HessCorrect fixed redmine issue id from 3297 to 3296 commit | commitdiff | tree | snapshot
2020-01-16 Mark AbrahamMake nbnxm headers more self-contained commit | commitdiff | tree | snapshot
2020-01-16 Szilárd PállFix PME run mode without PME commit | commitdiff | tree | snapshot
2020-01-16 Paul BauerFix nightly build failure on Gitlab commit | commitdiff | tree | snapshot
2020-01-15 Paul BauerUpdate nonstd::optional commit | commitdiff | tree | snapshot
2020-01-15 Paul BauerAllow access to optional outside libgromacs commit | commitdiff | tree | snapshot
2020-01-15 Christoph Junghanscmake: install pbc.h for GMX_INSTALL_LEGACY_API commit | commitdiff | tree | snapshot
2020-01-15 Berk HessFix multisim with parallel simulation commit | commitdiff | tree | snapshot
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