biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Allow gmxapi.commandline.cli to check GMXBIN.
2021-06-29
M. Eric Irrgang
Allow gmxapi.commandline.cli to check GMXBIN.
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
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
next