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2019-10-31	M. Eric Irrgang	Improve uniformity of OS X CMake configuration.	commit \| commitdiff \| tree
2019-10-31	M. Eric Irrgang	Restore CMake convenience targets for sample_restraint.	commit \| commitdiff \| tree
2019-10-31	M. Eric Irrgang	Deduplicate gmxapi documentation.	commit \| commitdiff \| tree
2019-10-29	M. Eric Irrgang	Disable its tests when sample_restraint is not the...	commit \| commitdiff \| tree
2019-10-29	M. Eric Irrgang	Decrease the maximum allowed Python version for gmxapi.	commit \| commitdiff \| tree
2019-10-28	M. Eric Irrgang	Update bundled pybind.	commit \| commitdiff \| tree
2019-10-27	M. Eric Irrgang	Fix CMake message typo.	commit \| commitdiff \| tree
2019-10-25	M. Eric Irrgang	Improve gmxapi mdrun test.	commit \| commitdiff \| tree
2019-10-23	M. Eric Irrgang	Suppress some output when sample_restraint is built...	commit \| commitdiff \| tree
2019-10-21	M. Eric Irrgang	Add trajectory output to mdrun operation.	commit \| commitdiff \| tree
2019-10-16	M. Eric Irrgang	Minor tidying to mdrun.py	commit \| commitdiff \| tree
2019-10-16	M. Eric Irrgang	Minor clean-up to gmxapi package.	commit \| commitdiff \| tree
2019-10-16	M. Eric Irrgang	Update gmxapi.version module.	commit \| commitdiff \| tree
2019-10-15	M. Eric Irrgang	Fix logic error in StaticSourceManager intialization.	commit \| commitdiff \| tree
2019-10-15	M. Eric Irrgang	Add note about libpython requirement to gmxapi install...	commit \| commitdiff \| tree
2019-10-15	M. Eric Irrgang	Add generic check for gmxapi support library to Python...	commit \| commitdiff \| tree
2019-10-14	M. Eric Irrgang	Fix logic error in gmxapi.version.api_is_at_least().	commit \| commitdiff \| tree
2019-10-13	M. Eric Irrgang	Update sample_restraint documentation entry points.	commit \| commitdiff \| tree
2019-10-13	M. Eric Irrgang	Test float and int gmxapi parameter updates.	commit \| commitdiff \| tree
2019-10-13	M. Eric Irrgang	Usability updates for gmxapi/docs Docker image.	commit \| commitdiff \| tree
2019-10-12	M. Eric Irrgang	Improve parameter typing for gmxapi simulation parameter...	commit \| commitdiff \| tree
2019-10-08	M. Eric Irrgang	Update handling of CMake policy 68..	commit \| commitdiff \| tree
2019-10-07	M. Eric Irrgang	Update rpath comments in src/api/cpp	commit \| commitdiff \| tree
2019-10-03	M. Eric Irrgang	Build gmxapi documentation in main GROMACS documentation.	commit \| commitdiff \| tree
2019-09-16	M. Eric Irrgang	Add gmxapi release notes.	commit \| commitdiff \| tree
2019-09-15	M. Eric Irrgang	Import gmxapi docs to main GROMACS docs directory.	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Do not use gromacs-toolchain in darwin gmxapi builds.	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Update gmxapi setup.py	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Use GROMACS CMake toolchain file for gmxapi Python...	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Add gmxapi.modify_input operation.	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Provide a gmxapi.read_tpr operation.	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Update gmxapi.simulation.context details.	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Allow gmxapi.mdrun to properly dispatch simulation...	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Update gmxapi Python package infrastructure for new...	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Normalize some testing resources for the Python packages.	commit \| commitdiff \| tree
2019-09-10	M. Eric Irrgang	Fix parameter key look-up in gmxapi TPR reader.	commit \| commitdiff \| tree
2019-09-10	M. Eric Irrgang	Make gmxcli pytest fixture more robust.	commit \| commitdiff \| tree
2019-09-03	M. Eric Irrgang	Python wrapping code for gmxapi mdrun bindings.	commit \| commitdiff \| tree
2019-08-30	M. Eric Irrgang	Import base code for Python-driven simulation from...	commit \| commitdiff \| tree
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
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