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Finish removing ENCAD shifts and table generation
2020-04-12 Mark AbrahamFinish removing ENCAD shifts and table generation
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2020-04-12 Mark AbrahamUpdate to clang-tidy-9
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2020-04-10 Christoph Junghanscmake: fix exported target
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2020-04-06 Paul BauerAdd AMD image build, v2
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2020-04-02 M. Eric IrrgangModernize some Python subprocess calls.
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2020-03-31 M. Eric IrrgangUpdate scripts for all of the requested pre-commit...
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2020-03-27 M. Eric IrrgangCompartmentalize hpccm build stages.
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2020-03-27 M. Eric IrrgangBe friendlier w.r.t. linkchecker.
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2020-03-23 Paul BauerFix release builds on Gitlab with regressiontests
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2020-03-23 M. Eric IrrgangNormalize some more job names.
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2020-03-23 M. Eric IrrgangSimplify archive.gitlab-ci.yml
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2020-03-23 M. Eric IrrgangRemove redundant jobs.
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2020-03-23 M. Eric IrrgangFix duplicate variables parameter.
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2020-03-23 M. Eric IrrgangAdd required Infrastructure for Gitlab merges
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2020-03-23 M. Eric IrrgangNormalize naming for gromacs build/testing jobs.
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2020-03-23 M. Eric IrrgangRemove some unnecessary indirection in job definitions.
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2020-03-23 M. Eric IrrgangConsolidate .use-clangX CI job mix-in.
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2020-03-23 M. Eric IrrgangConsolidate .use-gccX CI job mix-in.
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2020-03-22 M. Eric IrrgangAdopt CI job naming guidelines.
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2020-03-22 M. Eric IrrgangNormalize GitLab-CI *cache* parameter.
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2020-03-22 M. Eric IrrgangMerge environment support into global.gitlab-ci.yml
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2020-03-22 M. Eric IrrgangMove .build-template.yml definitions closer to point...
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2020-03-22 M. Eric IrrgangMerge *-test-template.yml into testing-matrix.gitlab...
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2020-03-22 M. Eric IrrgangMerge .test-runner-template.yml into testing-matrix...
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2020-03-22 M. Eric IrrgangMerge .test-script-template.yml into testing-matrix...
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2020-03-22 M. Eric IrrgangMerge .regressiontest-template.yml into archive config.
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2020-03-22 M. Eric IrrgangConsolidate documentation templates.
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2020-03-22 M. Eric IrrgangReorganize release templates.
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2020-03-16 M. Eric IrrgangAdd document for containerization infrastructure.
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2020-03-16 M. Eric IrrgangAlphabetize list for readability.
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2020-03-16 M. Eric IrrgangReformat arguments for readability.
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2020-03-16 M. Eric IrrgangBuild MPI in Dockerfile.
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2020-03-13 Artem ZhmurovUse DeviceStream init(...) function to create streams
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2020-03-13 Artem ZhmurovMake DeviceStream into a class
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2020-03-13 Berk HessAdd tests for Ewald surface terms
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2020-03-09 M. Eric IrrgangFree up Docker image tag namespace.
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2020-03-06 Mark AbrahamSimplify compiling GPU code for tests
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2020-03-04 Paul BauerMerge "Merge branch release-2020 into master"
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2020-03-04 Christian BlauSave excluded non-bonded interactions in .tpr file
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2020-03-04 Christian BlauAdd classhelper macro to forbid copy, move and any...
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2020-03-04 Paul BauerMerge branch release-2020 into master
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2020-03-03 Paul BauerPrepare for 2020.2
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2020-03-03 Paul BauerVersion 2020.1
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2020-03-03 Alan GrayAllow PME coordinate send before H2D coordinate transfer
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2020-03-03 Magnus LundborgStore dHdL for all neighbor lambdas
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2020-03-02 Berk HessFix grompp unbound atom check
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2020-03-02 Berk HessFix nrdf with partial COMM removal
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2020-03-02 Paul BauerRevert "Remove frozen atoms from VCM groups"
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2020-02-28 Paul BauerMerge branch release-2019 into release-2020
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2020-02-28 Paul BauerDefine all CPU NB kernels
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2020-02-28 Jonathan VincentMoves call to choose best performaing kernels to pme_gpu_rei...
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2020-02-28 Paul BauerVersion 2019.6
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2020-02-27 Pascal MerzUse legacy code path for t_graph (modular simulator)
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2020-02-25 Szilárd PállImprove GPU update tasks assignment consistency
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2020-02-25 Paul BauerAvoid integer overflow in dispersion correction
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2020-02-25 Paul BauerRevert "Expose vsite counting"
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2020-02-24 M. Eric IrrgangMake gmxapi.version.has_feature warning more useful.
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2020-02-24 M. Eric IrrgangUse subprocess.run instead of subprocess.check
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2020-02-24 M. Eric IrrgangImprove gmxapi.operation error handling.
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2020-02-24 Pascal MerzUse ArrayRef in compute_globals
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2020-02-21 M. Eric IrrgangSimplify GitLab CI Dockerfiles.
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2020-02-21 Artem ZhmurovRefactor and enable RVec to float conversion test
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2020-02-10 Szilárd PállAvoid dev flags in triggering gpuupdate nightly matrix
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2020-02-10 Szilárd PállAvoid (re)initializing GPU update without DD
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2020-02-06 Artem ZhmurovUse RVec instead of float for x, v and f device buffers
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2020-02-06 Szilárd PállRemove mu_tot from compute_globals()
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2020-02-05 Paul BauerUse more MDLogger in preprocessing
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2020-02-05 Berk HessActually fix PME forces with FE without perturbed q/LJ
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2020-02-05 Pascal MerzMinor improvements to vcm.cpp
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2020-02-05 Pascal MerzMerge VV implementations of ComputeGlobalsElement
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2020-02-03 Artem ZhmurovEnable GPU update for supported cases of FEP
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2020-01-31 Paul BauerUse MDLogger in grompp
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2020-01-31 Szilárd PállEliminate the legacyFlags manipulation in do_force()
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2020-01-31 Christian BlauDocumentation fix for local atom set data
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2020-01-31 Pascal MerzStatePropagatorData: Make const box getters const functions
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2020-01-30 Artem ZhmurovCleaning booleans in NBNXM in OpenCL build
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2020-01-29 Szilárd PállSmall improvement in OpenCL error handling
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2020-01-29 Artem ZhmurovSplit and move the checkDeviceBuffer(...) function...
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2020-01-29 Artem ZhmurovRemove the rest of the device coordinates management...
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2020-01-28 Paul BauerMerge branch origin/release-2020 into master
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2020-01-27 Mark AbrahamUpdate some nbnxm kernel constants to constexpr
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2020-01-24 Paul BauerUse utf-8 for python file reading
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2020-01-23 Berk HessFix DD rank count prime check
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2020-01-23 Artem ZhmurovFix a couple of commas in cool quotes
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2020-01-23 Gaurav GargFix PME checks in GPU update assignment decision
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2020-01-21 Paul BauerFix documentation error with doxygen >1.8.16
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2020-01-20 Berk HessUse ArrayRef(WithPadding) in constraint code
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2020-01-17 Paul BauerActually fix Gitlab doc build
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2020-01-16 Mark AbrahamMake nbnxm headers more self-contained
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2020-01-16 Szilárd PállFix PME run mode without PME
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2020-01-16 Paul BauerFix nightly build failure on Gitlab
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2020-01-15 Christoph Junghanscmake: install pbc.h for GMX_INSTALL_LEGACY_API
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2020-01-14 Paul BauerUse utf-8 for python file reading
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2020-01-08 Roland SchulzMerge release-2019 into release-2020
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2020-01-07 Paul BauerMerge branch origin/release-2020 into master
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2020-01-07 Erik LindahlWrite TPR body as opaque XDR data in big-endian format
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2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master
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2020-01-01 Paul BauerPrepare for 2020.1
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2020-01-01 Paul BauerGROMACS 2020 release
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2020-01-01 Paul BauerRevert "GROMACS 2020 release"
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The ultimate molecular dynamics simulation package