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

biod.pnpi.spb.ru / alexxy / gromacs.git / search

2021-08-11	M. Eric Irrgang	Allow gmxapi Python package to build with all 2021...	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
2021-06-28	M. Eric Irrgang	Restore gmxapi._gmxapi.add_mdmodule() Python functionality.	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
2020-11-30	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
2020-11-02	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
2020-08-21	M. Eric Irrgang	Remove conditional for CMake < 3.12.	commit \| commitdiff \| tree
2020-08-18	M. Eric Irrgang	Allow more granularity for public interfaces in build...	commit \| commitdiff \| tree
2020-08-03	M. Eric Irrgang	Prevent failed commandline_operation from publishing...	commit \| commitdiff \| tree
2020-08-03	M. Eric Irrgang	Minor additions to gmxapi install.rst	commit \| commitdiff \| tree
2020-08-03	M. Eric Irrgang	Use importlib_resources in Python 3.6 images.	commit \| commitdiff \| tree
2020-07-31	M. Eric Irrgang	Normalize docker image names.	commit \| commitdiff \| tree
2020-07-31	M. Eric Irrgang	Fix some minor typesetting issues.	commit \| commitdiff \| tree
2020-07-31	M. Eric Irrgang	Improve install docs links.	commit \| commitdiff \| tree
2020-07-30	M. Eric Irrgang	Move sources for libgmxapi.	commit \| commitdiff \| tree
2020-07-30	M. Eric Irrgang	Remove disabled test for superseded feature.	commit \| commitdiff \| tree
2020-07-30	M. Eric Irrgang	Ignore a generated file.	commit \| commitdiff \| tree
2020-07-29	M. Eric Irrgang	Use GMXAPI CMake option guard for gmxapi target declaration.	commit \| commitdiff \| tree
2020-07-15	M. Eric Irrgang	Begin moving installed interface to `api/`	commit \| commitdiff \| tree
2020-07-11	M. Eric Irrgang	Fix libgromacs CMake target install syntax.	commit \| commitdiff \| tree
2020-07-10	M. Eric Irrgang	Fix libgromacs CMake target install syntax.	commit \| commitdiff \| tree
2020-07-01	M. Eric Irrgang	Clean up simulatorbuilder.h	commit \| commitdiff \| tree
2020-06-27	M. Eric Irrgang	Add missing ABI header.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Implement SimulatorBuilder.add() for BoxDeformationHandle.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use TopologyData.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use IonSwapping parameter.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use CenterOfMassPulling	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use ReplicaExchange member instead of build() argument.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use SimulatorModules parameter.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use InteractiveMD SimulatorBuilder parameter.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use LegacyInput.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use ConstraintsParam.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Move Profiling parameter out of simulatorbuilder.build()	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use SimulatorEnv	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Implement remaining SimulatorBuilder.add() methods.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Interface for remaining SimulatorBuilder.add() methods.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	SimulatorBuilder.add() for StopHandlerBuilder.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Implement SimulatorBuilder.build()	commit \| commitdiff \| tree
2020-06-22	M. Eric Irrgang	Reformat pairs.cpp	commit \| commitdiff \| tree
2020-06-22	M. Eric Irrgang	Use Gromacs::gmx target to hint gmxapi tests.	commit \| commitdiff \| tree
2020-06-19	M. Eric Irrgang	Remove workaround for gcc bug 58265.	commit \| commitdiff \| tree
2020-06-16	M. Eric Irrgang	Improve pytest output handling.	commit \| commitdiff \| tree
2020-06-09	M. Eric Irrgang	Compartmentalize job rules.	commit \| commitdiff \| tree
2020-06-09	M. Eric Irrgang	Improve usage of Python logging module.	commit \| commitdiff \| tree
2020-05-29	M. Eric Irrgang	Handle arbitrary doxygen versions in Docker image build...	commit \| commitdiff \| tree
2020-05-28	M. Eric Irrgang	Remove unused (and broken) image from Docker image...	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
2020-05-26	M. Eric Irrgang	Normalize gmxapi related release-2020 job logic.	commit \| commitdiff \| tree
2020-05-25	M. Eric Irrgang	Reduce console log output from sample_restraint tests.	commit \| commitdiff \| tree
2020-05-24	M. Eric Irrgang	Enable MPI ensemble testing for gmxapi.	commit \| commitdiff \| tree
2020-05-21	M. Eric Irrgang	Normalize gmxapi related release-2020 job logic.	commit \| commitdiff \| tree
2020-05-20	M. Eric Irrgang	Make sure images have /usr/bin/python	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Update docker image build scripts for master branch.	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Make sure CI script can call /bin/env python`	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Minor clean up to buildall.sh	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Allow llvm option already used in buildall.sh script.	commit \| commitdiff \| tree
2020-05-14	M. Eric Irrgang	Reduce console log output from sample_restraint tests.	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
next

Local GROMACS mirror with custom stuff

RSS Atom