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

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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
2019-11-01	M. Eric Irrgang	Fix documentation typo.	commit \| commitdiff \| tree
2019-08-27	M. Eric Irrgang	Remove unused forward declarations.	commit \| commitdiff \| tree
2019-08-14	M. Eric Irrgang	Fix logic error in python_packaging/src/CMakeLists.txt	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
2019-04-09	M. Eric Irrgang	Introduce gmxapi operations and basic data model.	commit \| commitdiff \| tree
2019-04-08	M. Eric Irrgang	Remove stale "TODO".	commit \| commitdiff \| tree
2018-12-19	M. Eric Irrgang	Restrict number of OpenMP threads during testing.	commit \| commitdiff \| tree
2018-11-19	Joe Jordan	fix unused variable warning from gmxapi compilation	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
2018-11-01	M. Eric Irrgang	Add missing blame for restraint module files.	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
2018-10-12	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	Initialize force vector in PotentialPointData constructor.	commit \| commitdiff \| tree
2018-10-11	M. Eric Irrgang	Add gmxapi::Workflow.	commit \| commitdiff \| tree
2018-09-25	M. Eric Irrgang	Allow explicit reset of simulation stop condition.	commit \| commitdiff \| tree
2018-09-10	M. Eric Irrgang	Remove const from pointers in t_filenm.	commit \| commitdiff \| tree
2017-08-30	M. Eric Irrgang	Declare an input parameter const	commit \| commitdiff \| tree
2017-06-29	M. Eric Irrgang	Mark unmodified input parameter const	commit \| commitdiff \| tree
2017-04-22	M. Eric Irrgang	ignore OS X Finder metadata	commit \| commitdiff \| tree
2017-04-22	M. Eric Irrgang	sort ignored file extensions	commit \| commitdiff \| tree
2017-04-22	M. Eric Irrgang	ignore g++ precompiler header output	commit \| commitdiff \| tree

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