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Satisfy nblib dependencies with updated library targets.
2021-10-10 M. Eric IrrgangSatisfy nblib dependencies with updated library targets.
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2021-10-06 M. Eric IrrgangBegin moving `script` boiler plate from YAML to shell...
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2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interaction...
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2021-08-16 M. Eric IrrgangAdd `breathe` package to CI Python venvs.
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2021-08-11 M. Eric IrrgangAllow gmxapi Python package to build with all 2021...
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2021-06-16 M. Eric IrrgangImprove robustness of StopSignalClient test.
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2021-03-03 M. Eric IrrgangCreate a documentation section for GitLab Label guidelines.
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2020-11-20 M. Eric IrrgangCreate CMake targets for each of the modules.
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2020-11-18 M. Eric IrrgangReplace gmxapi `erroroutput` with `stderr` and `stdout`
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2020-10-23 M. Eric IrrgangUpdate Docker image build scripts.
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2020-10-07 M. Eric IrrgangImprove gmxPythonDiscovery.cmake
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2020-10-01 M. Eric IrrgangUse updated images for Python CI jobs.
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2020-09-30 M. Eric IrrgangRestrict gmxapi pytest tests to `-nt 2`
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2020-09-14 M. Eric IrrgangCreate and use SimulationInput module.
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2020-09-08 Pascal MerzRemove dependency of EnergyData on t_state
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2020-09-07 M. Eric IrrgangReplace filename-based initialization functions.
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2020-08-21 M. Eric IrrgangAccept Python versions higher than 3.8.
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2020-08-06 Mark AbrahamUpdate minimum tested CUDA to 11.0
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2020-07-31 M. Eric IrrgangNormalize docker image names.
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2020-07-31 Mark AbrahamMove code to prepare for multisim class
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2020-07-30 M. Eric IrrgangMove sources for libgmxapi.
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2020-07-15 M. Eric IrrgangBegin moving installed interface to `api/`
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2020-07-08 Pascal MerzSeparate StatePropagatorData element
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2020-07-07 Kevin BoydFix unsigned integer overflow bug in spline tables
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2020-07-07 Pascal MerzAnnotate modular simulator headers with exposure level
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2020-07-03 Pascal MerzSeparate ModularSimulator and ModularSimulatorAlgorithm
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2020-06-26 Roland SchulzChange ArrayRef to use a proper iterator
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2020-06-26 Paul BauerMinor cleanup in gmx bar
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2020-06-18 Christoph Junghanscmake: export gmx target
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2020-06-16 M. Eric IrrgangImprove pytest output handling.
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2020-05-29 M. Eric IrrgangHandle arbitrary doxygen versions in Docker image build...
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2020-05-29 Paul BauerCorrect regular expression for clang-tidy.sh
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2020-05-12 M. Eric IrrgangRefine usage of *job:tags* parameter.
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2020-04-27 M. Eric IrrgangResolve static analyzer warnings from google tests.
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2020-04-27 M. Eric IrrgangAvoid temporary strings.
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2020-04-27 Mark AbrahamImproved some logic in do_force
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2020-04-24 M. Eric IrrgangUpdate bundled pybind.
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2020-04-24 Paul BauerFix parallel testing
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2020-04-23 M. Eric IrrgangUse CMake 3.12+ facilities for detecting Python.
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2020-04-14 M. Eric IrrgangRequire CMake >=3.13.
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2020-04-13 Paul BauerThe ugliest hack to fix rebase issues ever
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2020-04-09 Paul BauerAdd clang-tidy script
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2020-04-09 M. Eric IrrgangAllow useful CI to run in forks
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2020-04-08 Mark AbrahamFixes for clang-tidy-9
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2020-04-07 Pascal MerzRequire explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-03-25 M. Eric IrrgangMock hpccm import so infrastructure docs build easily.
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Local GROMACS mirror with custom stuff