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2021-10-20	M. Eric Irrgang	Minor clean-up to docker build script.	commit \| commitdiff \| tree
2021-10-13	M. Eric Irrgang	Fix typos regarding FindPython3 CMake module hint.	commit \| commitdiff \| tree
2021-10-11	M. Eric Irrgang	Fix typo in code comment.	commit \| commitdiff \| tree
2021-10-11	M. Eric Irrgang	Normalize API tests.	commit \| commitdiff \| tree
2021-10-10	M. Eric Irrgang	Satisfy nblib dependencies with updated library targets.	commit \| commitdiff \| tree
2021-10-08	M. Eric Irrgang	Add missing `#include`.	commit \| commitdiff \| tree
2021-10-06	M. Eric Irrgang	Begin moving `script` boiler plate from YAML to shell...	commit \| commitdiff \| tree
2021-09-23	Mark Abraham	Use ObservablesReducer for check of DD bonded interaction...	commit \| commitdiff \| tree
2021-09-12	M. Eric Irrgang	Remove MPI_LINKER_FLAGS.	commit \| commitdiff \| tree
2021-09-12	M. Eric Irrgang	Always call `find_package(MPI)`.	commit \| commitdiff \| tree
2021-09-12	M. Eric Irrgang	Normalize indentation.	commit \| commitdiff \| tree
2021-08-19	M. Eric Irrgang	Update Python package version to account for merge...	commit \| commitdiff \| tree
2021-08-16	M. Eric Irrgang	Add `breathe` package to CI Python venvs.	commit \| commitdiff \| tree
2021-08-11	M. Eric Irrgang	Allow gmxapi Python package to build with all 2021...	commit \| commitdiff \| tree
2021-08-05	M. Eric Irrgang	Add `long_description` to gmxapi package.	commit \| commitdiff \| tree
2021-06-16	M. Eric Irrgang	Improve robustness of StopSignalClient test.	commit \| commitdiff \| tree
2021-03-03	M. Eric Irrgang	Create a documentation section for GitLab Label guidelines.	commit \| commitdiff \| tree
2021-01-24	M. Eric Irrgang	Finalize gmxapi Python package version 0.2.	commit \| commitdiff \| tree
2020-12-16	M. Eric Irrgang	Apply re-formatting to C++ in src/ tree.	commit \| commitdiff \| tree
2020-12-02	M. Eric Irrgang	One argument per line for long function signatures.	commit \| commitdiff \| tree
2020-11-27	M. Eric Irrgang	Import setuptools early to suppress distutils warning.	commit \| commitdiff \| tree
2020-11-20	M. Eric Irrgang	Create CMake targets for each of the modules.	commit \| commitdiff \| tree
2020-11-18	M. Eric Irrgang	Replace gmxapi `erroroutput` with `stderr` and `stdout`	commit \| commitdiff \| tree
2020-11-16	M. Eric Irrgang	gmxapi versioning updates.	commit \| commitdiff \| tree
2020-11-13	M. Eric Irrgang	Be more explicit about build-tree-only dependencies.	commit \| commitdiff \| tree
2020-11-09	M. Eric Irrgang	Help clients find dependencies of imported CMake targets.	commit \| commitdiff \| tree
2020-10-23	M. Eric Irrgang	Update Docker image build scripts.	commit \| commitdiff \| tree
2020-10-07	M. Eric Irrgang	Improve gmxPythonDiscovery.cmake	commit \| commitdiff \| tree
2020-10-02	M. Eric Irrgang	Handle gmxapi tmpi parameters better.	commit \| commitdiff \| tree
2020-10-01	M. Eric Irrgang	Use updated images for Python CI jobs.	commit \| commitdiff \| tree
2020-09-30	M. Eric Irrgang	Restrict gmxapi pytest tests to `-nt 2`	commit \| commitdiff \| tree
2020-09-30	M. Eric Irrgang	Specify OMP_NUM_THREADS for Pyhon CI scripts.	commit \| commitdiff \| tree
2020-09-14	M. Eric Irrgang	Create and use SimulationInput module.	commit \| commitdiff \| tree
2020-09-08	Pascal Merz	Remove dependency of EnergyData on t_state	commit \| commitdiff \| tree
2020-09-07	M. Eric Irrgang	Replace filename-based initialization functions.	commit \| commitdiff \| tree
2020-08-27	M. Eric Irrgang	Clarify t_inputrec allocation logic in runner.cpp.	commit \| commitdiff \| tree
2020-08-21	M. Eric Irrgang	Accept Python versions higher than 3.8.	commit \| commitdiff \| tree
2020-08-06	Mark Abraham	Update minimum tested CUDA to 11.0	commit \| commitdiff \| tree
2020-07-31	M. Eric Irrgang	Normalize docker image names.	commit \| commitdiff \| tree
2020-07-31	Mark Abraham	Move code to prepare for multisim class	commit \| commitdiff \| tree
2020-07-30	M. Eric Irrgang	Move sources for libgmxapi.	commit \| commitdiff \| tree
2020-07-30	M. Eric Irrgang	Ignore a generated file.	commit \| commitdiff \| tree
2020-07-15	M. Eric Irrgang	Begin moving installed interface to `api/`	commit \| commitdiff \| tree
2020-07-10	M. Eric Irrgang	Fix libgromacs CMake target install syntax.	commit \| commitdiff \| tree
2020-07-08	Pascal Merz	Separate StatePropagatorData element	commit \| commitdiff \| tree
2020-07-07	Kevin Boyd	Fix unsigned integer overflow bug in spline tables	commit \| commitdiff \| tree
2020-07-07	Pascal Merz	Annotate modular simulator headers with exposure level	commit \| commitdiff \| tree
2020-07-03	Pascal Merz	Separate ModularSimulator and ModularSimulatorAlgorithm	commit \| commitdiff \| tree
2020-06-26	Roland Schulz	Change ArrayRef to use a proper iterator	commit \| commitdiff \| tree
2020-06-26	Paul Bauer	Minor cleanup in gmx bar	commit \| commitdiff \| tree
2020-06-19	M. Eric Irrgang	Remove workaround for gcc bug 58265.	commit \| commitdiff \| tree
2020-06-18	Christoph Junghans	cmake: export gmx target	commit \| commitdiff \| tree
2020-06-16	M. Eric Irrgang	Improve pytest output handling.	commit \| commitdiff \| tree
2020-05-29	M. Eric Irrgang	Handle arbitrary doxygen versions in Docker image build...	commit \| commitdiff \| tree
2020-05-29	Paul Bauer	Correct regular expression for clang-tidy.sh	commit \| commitdiff \| tree
2020-05-28	M. Eric Irrgang	Docker image builds: simplify doxygen version handling.	commit \| commitdiff \| tree
2020-05-28	M. Eric Irrgang	Docker image builds: move doxygen handling to a separate...	commit \| commitdiff \| tree
2020-05-26	M. Eric Irrgang	Extend MPI ensemble testing for gmxapi.	commit \| commitdiff \| tree
2020-05-26	M. Eric Irrgang	Enable MPI ensemble testing for gmxapi.	commit \| commitdiff \| tree
2020-05-25	M. Eric Irrgang	Reduce console log output from sample_restraint tests.	commit \| commitdiff \| tree
2020-05-21	M. Eric Irrgang	Normalize gmxapi related release-2020 job logic.	commit \| commitdiff \| tree
2020-05-12	M. Eric Irrgang	Refine usage of job:tags parameter.	commit \| commitdiff \| tree
2020-04-30	M. Eric Irrgang	Update header sorting.	commit \| commitdiff \| tree
2020-04-30	M. Eric Irrgang	Require C++17 standard and STL features.	commit \| commitdiff \| tree
2020-04-29	M. Eric Irrgang	Apply more granular CTest time-out policy.	commit \| commitdiff \| tree
2020-04-27	M. Eric Irrgang	Resolve static analyzer warnings from google tests.	commit \| commitdiff \| tree
2020-04-27	M. Eric Irrgang	Avoid temporary strings.	commit \| commitdiff \| tree
2020-04-27	Mark Abraham	Improved some logic in do_force	commit \| commitdiff \| tree
2020-04-24	M. Eric Irrgang	Update bundled pybind.	commit \| commitdiff \| tree
2020-04-24	Paul Bauer	Fix parallel testing	commit \| commitdiff \| tree
2020-04-24	M. Eric Irrgang	Only set GMX_PYTHON_PACKAGE=ON where needed.	commit \| commitdiff \| tree
2020-04-23	M. Eric Irrgang	Use CMake 3.12+ facilities for detecting Python.	commit \| commitdiff \| tree
2020-04-14	M. Eric Irrgang	Require CMake >=3.13.	commit \| commitdiff \| tree
2020-04-13	Paul Bauer	The ugliest hack to fix rebase issues ever	commit \| commitdiff \| tree
2020-04-09	Paul Bauer	Add clang-tidy script	commit \| commitdiff \| tree
2020-04-09	M. Eric Irrgang	Allow useful CI to run in forks	commit \| commitdiff \| tree
2020-04-08	Mark Abraham	Fixes for clang-tidy-9	commit \| commitdiff \| tree
2020-04-08	M. Eric Irrgang	Explicitly set UTF-8 encoding for gmxapi CLI interaction.	commit \| commitdiff \| tree
2020-04-07	Pascal Merz	Require explicit MPI_COMM for gmx_bcast and gmx_barrier	commit \| commitdiff \| tree
2020-04-01	M. Eric Irrgang	Avoid accidentally initializing pyenv in CI images.	commit \| commitdiff \| tree
2020-03-25	M. Eric Irrgang	Mock hpccm import so infrastructure docs build easily.	commit \| commitdiff \| tree
2020-03-19	M. Eric Irrgang	Remove confusing and duplicated variables assignment.	commit \| commitdiff \| tree
2020-03-17	M. Eric Irrgang	Remove duplicated YAML key.	commit \| commitdiff \| tree
2020-03-15	M. Eric Irrgang	Merge conf.py and conf-vars.py.	commit \| commitdiff \| tree
2020-03-09	M. Eric Irrgang	Remove duplicated GitLab-CI jobs.	commit \| commitdiff \| tree
2020-03-09	M. Eric Irrgang	Reformat .gitlab-ci.yml	commit \| commitdiff \| tree
2020-02-27	M. Eric Irrgang	Resolve a Python linting error.	commit \| commitdiff \| tree
2020-02-27	M. Eric Irrgang	Fix broken Python error check.	commit \| commitdiff \| tree
2020-02-24	M. Eric Irrgang	Fix docstring bugs.	commit \| commitdiff \| tree
2020-01-09	M. Eric Irrgang	Further consolidate gmxapi.testsupport.	commit \| commitdiff \| tree
2020-01-09	M. Eric Irrgang	Update gmxapi Python package version and versioning...	commit \| commitdiff \| tree
2020-01-07	M. Eric Irrgang	Remove stray "to do".	commit \| commitdiff \| tree
2019-12-26	M. Eric Irrgang	Fix external web link.	commit \| commitdiff \| tree
2019-12-26	M. Eric Irrgang	Enable Sphinx todo directive for GMX_DEVELOPER_BUILD.	commit \| commitdiff \| tree
2019-12-19	M. Eric Irrgang	Add issue tracking for deprecations.	commit \| commitdiff \| tree
2019-12-11	M. Eric Irrgang	gmxapi documentation readability improvements.	commit \| commitdiff \| tree
2019-12-11	M. Eric Irrgang	gmxapi documentation formatting improvements.	commit \| commitdiff \| tree
2019-12-10	Mark Abraham	Simplify gmxapi RPATH handling	commit \| commitdiff \| tree
2019-11-08	M. Eric Irrgang	Fix bug introduced by clang-format reformat.	commit \| commitdiff \| tree
2019-11-05	M. Eric Irrgang	Update googletest location in COPYING.	commit \| commitdiff \| tree
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