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2019-08-27	M. Eric Irrgang	Add sample_restraint Python tests to `check` target.	commit \| commitdiff \| tree
2019-08-27	M. Eric Irrgang	Remove unused forward declarations.	commit \| commitdiff \| tree
2019-08-26	M. Eric Irrgang	Rearrange exposure of gmxapicompat simulation input...	commit \| commitdiff \| tree
2019-08-26	M. Eric Irrgang	Move gmxapicompat TPR tools to libgmxapi.	commit \| commitdiff \| tree
2019-08-26	M. Eric Irrgang	Reduce artificial header dependencies in restraint...	commit \| commitdiff \| tree
2019-08-22	M. Eric Irrgang	C++ code and Python bindings for TPR parameter read...	commit \| commitdiff \| tree
2019-08-21	M. Eric Irrgang	Enable GMXAPI by default.	commit \| commitdiff \| tree
2019-08-19	M. Eric Irrgang	Clean up gmxapi documentation build.	commit \| commitdiff \| tree
2019-08-19	M. Eric Irrgang	Add subgraph and while_loop operations.	commit \| commitdiff \| tree
2019-08-14	M. Eric Irrgang	Fix logic error in python_packaging/src/CMakeLists.txt	commit \| commitdiff \| tree
2019-08-14	M. Eric Irrgang	Minor optimization to `pip install` in gmxapi CI build.	commit \| commitdiff \| tree
2019-08-14	M. Eric Irrgang	Add initial .clang-format file.	commit \| commitdiff \| tree
2019-08-13	M. Eric Irrgang	Improve sample_restraint project integration.	commit \| commitdiff \| tree
2019-08-13	M. Eric Irrgang	Don't install googletest.	commit \| commitdiff \| tree
2019-08-13	M. Eric Irrgang	Map gmxapi C++ exceptions to Python exceptions.	commit \| commitdiff \| tree
2019-08-12	M. Eric Irrgang	Introduce Context requirement.	commit \| commitdiff \| tree
2019-08-12	M. Eric Irrgang	Separate out some abstract base classes.	commit \| commitdiff \| tree
2019-08-08	M. Eric Irrgang	Add gmxapi_pytest custom target to CMake `check` target.	commit \| commitdiff \| tree
2019-08-08	M. Eric Irrgang	Allow gmxapi Python package tests to be run from GROMACS...	commit \| commitdiff \| tree
2019-08-08	M. Eric Irrgang	Let base GROMACS docker image be a little more useful.	commit \| commitdiff \| tree
2019-08-08	M. Eric Irrgang	Reenable gtest_main target.	commit \| commitdiff \| tree
2019-08-07	M. Eric Irrgang	Use gmock and gtest targets from googletest-release...	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Separate out OperationDetailsBase.	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Convert test infrastructure targets to static library...	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Resolve a compiler warning for the gmxapi Python package.	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Add libgromacs dependency to gpu_utilstest_cuda target.	commit \| commitdiff \| tree
2019-08-05	M. Eric Irrgang	Separate out OperationDirector.	commit \| commitdiff \| tree
2019-08-02	M. Eric Irrgang	Rearchitect gmxapi.operation	commit \| commitdiff \| tree
2019-08-02	M. Eric Irrgang	Reduce conflicts with external googletest files.	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Remove one of the examples from sample_restraint.	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Begin new sample_restraint development.	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Fix gmxapi notebook image and sample_restraint docker...	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Clarify use of Python venv in gmxapi docker images.	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Improve gmxapi docker testing environment.	commit \| commitdiff \| tree
2019-07-23	M. Eric Irrgang	Improve docs for gmxapi Python environment preparation.	commit \| commitdiff \| tree
2019-07-23	M. Eric Irrgang	Don't install sample restraint package by default.	commit \| commitdiff \| tree
2019-07-18	M. Eric Irrgang	Improve some documentation formatting and spelling.	commit \| commitdiff \| tree
2019-07-18	M. Eric Irrgang	Remove extraneous file.	commit \| commitdiff \| tree
2019-07-10	M. Eric Irrgang	gmxapi Python package documentation layout.	commit \| commitdiff \| tree
2019-07-09	M. Eric Irrgang	Incorporate sample_restraint repository.	commit \| commitdiff \| tree
2019-07-09	M. Eric Irrgang	Begin CMake front-end for Python packaging machinery.	commit \| commitdiff \| tree
2019-07-05	M. Eric Irrgang	Python bindings for mdrun.	commit \| commitdiff \| tree
2019-07-02	M. Eric Irrgang	Python detection consolidation.	commit \| commitdiff \| tree
2019-07-02	M. Eric Irrgang	Rearrange some definitions.	commit \| commitdiff \| tree
2019-07-02	M. Eric Irrgang	Update gmxapi test fixtures.	commit \| commitdiff \| tree
2019-07-01	M. Eric Irrgang	gmxapi Python package documentation infrastructure.	commit \| commitdiff \| tree
2019-06-27	M. Eric Irrgang	Add helpful note about gmxpai docker notebook server.	commit \| commitdiff \| tree
2019-06-24	M. Eric Irrgang	Add a docker layer with a jupyter notebook server.	commit \| commitdiff \| tree
2019-06-19	M. Eric Irrgang	Updates to gmxapi docker entry points.	commit \| commitdiff \| tree
2019-06-18	M. Eric Irrgang	Reduce docker image size for gmxapi CI.	commit \| commitdiff \| tree
2019-05-16	M. Eric Irrgang	Fix typos regarding GMX_PHYSICAL_VALIDATION CMake variable.	commit \| commitdiff \| tree
2019-05-09	M. Eric Irrgang	More Python testing infrastructure for gmxapi.	commit \| commitdiff \| tree
2019-05-09	M. Eric Irrgang	Add gmxapi._logging submodule.	commit \| commitdiff \| tree
2019-05-09	M. Eric Irrgang	Update I/O handling in gmxapi.commandline.	commit \| commitdiff \| tree
2019-05-09	M. Eric Irrgang	Expand gmxapi.operation tools to support the data flow...	commit \| commitdiff \| tree
2019-05-09	M. Eric Irrgang	Fix formatting and typos.	commit \| commitdiff \| tree
2019-05-09	M. Eric Irrgang	Support basic command line wrapper in gmxapi	commit \| commitdiff \| tree
2019-05-02	M. Eric Irrgang	Infrastructure updates for dependent changes.	commit \| commitdiff \| tree
2019-04-10	M. Eric Irrgang	Add GROMACS library dependency to gmxapi package.	commit \| commitdiff \| tree
2019-04-10	M. Eric Irrgang	Use pybind11 to make a minimal C++ Python extension.	commit \| commitdiff \| tree
2019-04-09	M. Eric Irrgang	Introduce gmxapi operations and basic data model.	commit \| commitdiff \| tree
2019-04-09	M. Eric Irrgang	gmxapi 2019 Q1/Q2 project roadmap.	commit \| commitdiff \| tree
2019-04-08	M. Eric Irrgang	Remove stale "TODO".	commit \| commitdiff \| tree
2019-03-29	M. Eric Irrgang	Plumbing for gmxapi 2019 Q1/Q2 project roadmap.	commit \| commitdiff \| tree
2019-03-25	M. Eric Irrgang	Remove uses of std::iterator mix-in.	commit \| commitdiff \| tree
2019-01-18	M. Eric Irrgang	Remove .travis.yml Travis-CI config file.	commit \| commitdiff \| tree
2018-12-19	M. Eric Irrgang	Restrict number of OpenMP threads during testing.	commit \| commitdiff \| tree
2018-11-20	M. Eric Irrgang	Bump gmxapi version number for 2020 development cycle.	commit \| commitdiff \| tree
2018-11-16	M. Eric Irrgang	Expand gmxapi testing to include thread-MPI.	commit \| commitdiff \| tree
2018-11-16	M. Eric Irrgang	Convert unhelpful assertion to better documentation.	commit \| commitdiff \| tree
2018-11-16	M. Eric Irrgang	Remove extraneous CMake config.	commit \| commitdiff \| tree
2018-11-15	M. Eric Irrgang	Note GMX_ENABLE_CCACHE in build system docs.	commit \| commitdiff \| tree
2018-11-14	M. Eric Irrgang	Note GMXAPI CMake variables and build targets.	commit \| commitdiff \| tree
2018-11-01	M. Eric Irrgang	Fully define symbols in restraintpotential.h	commit \| commitdiff \| tree
2018-11-01	M. Eric Irrgang	Add missing blame for restraint module files.	commit \| commitdiff \| tree
2018-10-19	M. Eric Irrgang	Documentation bug in gmxapi/context.h	commit \| commitdiff \| tree
2018-10-15	M. Eric Irrgang	Release notes for restraint module and gmxapi.	commit \| commitdiff \| tree
2018-10-15	M. Eric Irrgang	Ignore pyenv config file.	commit \| commitdiff \| tree
2018-10-15	M. Eric Irrgang	Preparation for de-duplicating mdrun setup	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Add some "to do"s for MDModules and Impl.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Resolve some linter warnings.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Test signaling facility through session resources.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Clean up gmxapi testsupport output.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	gmxapi::UsageError	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Allow API access to simulation signals.	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Add gmxapi session resources.	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Enable restraints facilities.	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Add API for adding MDModules / Restraints.	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Initialize force vector in PotentialPointData constructor.	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Add restraints framework.	commit \| commitdiff \| tree
2018-10-11	M. Eric Irrgang	Add gmxapi::Workflow.	commit \| commitdiff \| tree
2018-10-11	M. Eric Irrgang	Add gmxapi::Session.	commit \| commitdiff \| tree
2018-10-10	M. Eric Irrgang	gmxapi expects position independent code.	commit \| commitdiff \| tree
2018-10-05	M. Eric Irrgang	Add gmxapi::System.	commit \| commitdiff \| tree
2018-10-03	M. Eric Irrgang	Add gmxapi::Context.	commit \| commitdiff \| tree
2018-10-03	M. Eric Irrgang	Combine private sections of Mdrunner definition.	commit \| commitdiff \| tree
2018-10-03	M. Eric Irrgang	Move mdrun mainFunction to client code.	commit \| commitdiff \| tree
2018-10-03	M. Eric Irrgang	Add test data for gmxapi.	commit \| commitdiff \| tree
2018-10-03	M. Eric Irrgang	Add gmxapi exceptions.	commit \| commitdiff \| tree
2018-10-02	M. Eric Irrgang	Add gmxapi::Status.	commit \| commitdiff \| tree
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