BioD PNPI Git Repos - alexxy/gromacs.git/search

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2021-10-27	M. Eric Irrgang	Mark gmxapi 0.3b1.	commit \| commitdiff \| tree
2021-10-21	M. Eric Irrgang	Rearrange docker build script.	commit \| commitdiff \| tree
2021-10-21	M. Eric Irrgang	Improve detection of sphinx-build.	commit \| commitdiff \| tree
2021-10-21	M. Eric Irrgang	Clean up some gmxapi sources and tests.	commit \| commitdiff \| tree
2021-10-20	M. Eric Irrgang	Minor clean-up to docker build script.	commit \| commitdiff \| tree
2021-10-19	M. Eric Irrgang	Pre-install Python dependencies in CI Docker images.	commit \| commitdiff \| tree
2021-10-15	M. Eric Irrgang	Require pybind 2.6 from environment for gmxapi Python...	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	Remove broken CMake option from python_packaging Dockerfile.	commit \| commitdiff \| tree
2021-10-11	M. Eric Irrgang	Normalize API tests.	commit \| commitdiff \| tree
2021-10-11	M. Eric Irrgang	More robust preparation for MPI tests.	commit \| commitdiff \| tree
2021-10-10	M. Eric Irrgang	Satisfy nblib dependencies with updated library targets.	commit \| commitdiff \| tree
2021-10-09	M. Eric Irrgang	Normalize testutils use in `api/` directory.	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
2021-09-22	M. Eric Irrgang	Update MPI dependence for `gmxapi` target.	commit \| commitdiff \| tree
2021-09-13	M. Eric Irrgang	Simplify MPI implementation checks.	commit \| commitdiff \| tree
2021-09-13	M. Eric Irrgang	Allow flexible requirements for gmxManageMPI.cmake	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
2021-09-06	M. Eric Irrgang	Describe procedure and labeling for MR closure.	commit \| commitdiff \| tree
2021-08-26	M. Eric Irrgang	Document Status labels for issues.	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	Updates for updated Python version requirement.	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
2021-08-09	M. Eric Irrgang	Fix GMX_PYTHON_PACKAGE option.	commit \| commitdiff \| tree
2021-08-09	M. Eric Irrgang	Minor clean-up to sample_restraint tests.	commit \| commitdiff \| tree
2021-08-06	M. Eric Irrgang	Add a helpful dev docs link.	commit \| commitdiff \| tree
2021-08-06	M. Eric Irrgang	Add a LICENSE file for gmxapi.	commit \| commitdiff \| tree
2021-08-05	M. Eric Irrgang	Add `long_description` to gmxapi package.	commit \| commitdiff \| tree
2021-06-29	M. Eric Irrgang	Test gmxapi and clients through Py 3.9.	commit \| commitdiff \| tree
2021-06-29	M. Eric Irrgang	Fix python_packaging Dockerfiles.	commit \| commitdiff \| tree
2021-06-29	M. Eric Irrgang	Allow gmxapi.commandline.cli to check GMXBIN.	commit \| commitdiff \| tree
2021-06-28	M. Eric Irrgang	Restore gmxapi._gmxapi.add_mdmodule() Python functionality.	commit \| commitdiff \| tree
2021-06-25	M. Eric Irrgang	apply reviewer suggestions	commit \| commitdiff \| tree
2021-06-25	M. Eric Irrgang	Don't run full CI when stages fail.	commit \| commitdiff \| tree
2021-06-24	M. Eric Irrgang	Let gmxapi.commandline access GROMACS installation...	commit \| commitdiff \| tree
2021-06-24	M. Eric Irrgang	Require Python 3.7 for gmxapi in GROMACS 2022	commit \| commitdiff \| tree
2021-06-16	M. Eric Irrgang	Improve robustness of StopSignalClient test.	commit \| commitdiff \| tree
2021-06-08	M. Eric Irrgang	Remove gmxapi roadmap.rst and acceptance tests.	commit \| commitdiff \| tree
2021-05-24	M. Eric Irrgang	Let installed library options default to BUILD_SHARED_LIBS.	commit \| commitdiff \| tree
2021-03-03	M. Eric Irrgang	Create a documentation section for GitLab Label guidelines.	commit \| commitdiff \| tree
2021-02-11	M. Eric Irrgang	Use GmxManageMPI variables for gmxapi.	commit \| commitdiff \| tree
2021-01-24	M. Eric Irrgang	Update Dockerfiles for Python subpackages.	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
2020-12-04	M. Eric Irrgang	Add CI jobs for gmxapi 0.3	commit \| commitdiff \| tree
2020-12-04	M. Eric Irrgang	Update rules for release-2021.	commit \| commitdiff \| tree
2020-12-04	M. Eric Irrgang	Separate job script files for gmxapi package versions.	commit \| commitdiff \| tree
2020-12-03	M. Eric Irrgang	Improve gmxapi C++ test coverage for failed mdrun.	commit \| commitdiff \| tree
2020-12-02	M. Eric Irrgang	One argument per line for long function signatures.	commit \| commitdiff \| tree
2020-11-30	M. Eric Irrgang	Explicitly use xunit2 schema for pytest output.	commit \| commitdiff \| tree
2020-11-29	M. Eric Irrgang	Improve accessibility of pytest documentation.	commit \| commitdiff \| tree
2020-11-27	M. Eric Irrgang	Import setuptools early to suppress distutils warning.	commit \| commitdiff \| tree
2020-11-23	M. Eric Irrgang	Look for the various possible names of the gromacs...	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
2020-11-17	M. Eric Irrgang	Separate the testutils module.	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
2020-11-13	M. Eric Irrgang	Provide a catch-all target for library modules.	commit \| commitdiff \| tree
2020-11-12	M. Eric Irrgang	Provide common library headers through new CMake target.	commit \| commitdiff \| tree
2020-11-09	M. Eric Irrgang	Help clients find dependencies of imported CMake targets.	commit \| commitdiff \| tree
2020-11-04	M. Eric Irrgang	Establish `api/` as the home for installed headers.	commit \| commitdiff \| tree
2020-11-02	M. Eric Irrgang	Remove an unnecessary transitive dependency of imported...	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Use the correct CI script for sample_restraint jobs.	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Normalize FindMPI hints.	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Clarify behavior of LegacyMdrunOptions.	commit \| commitdiff \| tree
2020-10-27	M. Eric Irrgang	Update image names in job definitions.	commit \| commitdiff \| tree
2020-10-26	M. Eric Irrgang	Tell gmxapi to look for MPI, when appropriate.	commit \| commitdiff \| tree
2020-10-23	M. Eric Irrgang	Update Docker image build scripts.	commit \| commitdiff \| tree
2020-10-22	M. Eric Irrgang	Use updated CI pipeline rules for Python package tests.	commit \| commitdiff \| tree
2020-10-20	M. Eric Irrgang	Update gmxapi version details.	commit \| commitdiff \| tree
2020-10-08	M. Eric Irrgang	Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.	commit \| commitdiff \| tree
2020-10-07	M. Eric Irrgang	Improve gmxPythonDiscovery.cmake	commit \| commitdiff \| tree
2020-10-05	M. Eric Irrgang	Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.	commit \| commitdiff \| tree
2020-10-02	M. Eric Irrgang	Handle gmxapi tmpi parameters better.	commit \| commitdiff \| tree
2020-10-02	M. Eric Irrgang	Let gmxapi installation record the GROMACS library...	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
2020-09-29	M. Eric Irrgang	Clarifications for ResourceAssignment interface.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Support ResourceAssignment interface for tMPI library...	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Allow MPI-enabled clients to provide the library communicator.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Use MpiContextManager to provide MPI communicator.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Relocate MpiContextManager.	commit \| commitdiff \| tree
2020-09-29	M. Eric Irrgang	Interface updates allowing client to provide MPI communicator.	commit \| commitdiff \| tree
2020-09-18	M. Eric Irrgang	Improve naming and docs.	commit \| commitdiff \| tree
2020-09-18	M. Eric Irrgang	Document a Mdrunner::BuilderImplementation member.	commit \| commitdiff \| tree
2020-09-15	M. Eric Irrgang	Remove outdated workaround.	commit \| commitdiff \| tree
2020-09-14	M. Eric Irrgang	Create and use SimulationInput module.	commit \| commitdiff \| tree
2020-09-14	M. Eric Irrgang	Refine the CMakeLists.txt for MPI gmxapi tests.	commit \| commitdiff \| tree
2020-09-09	M. Eric Irrgang	Explicitly include STL headers used in test.	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
2020-08-27	M. Eric Irrgang	Use a heap object for inputrec in gmx::Mdrunner::mdrunner().	commit \| commitdiff \| tree
2020-08-21	M. Eric Irrgang	Accept Python versions higher than 3.8.	commit \| commitdiff \| tree
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