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Fix typo.
2021-11-04
M. Eric Irrgang
Fix typo.
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2021-10-27
M. Eric Irrgang
Use CMake project versioning convention.
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2021-10-27
M. Eric Irrgang
Mark gmxapi 0.3b1.
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2021-10-21
M. Eric Irrgang
Rearrange docker build script.
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2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-10-11
M. Eric Irrgang
Fix typo in code comment.
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2021-10-11
M. Eric Irrgang
Remove broken CMake option from python_packaging Dockerfile.
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2021-10-09
M. Eric Irrgang
Normalize testutils use in `api/` directory.
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2021-10-08
M. Eric Irrgang
Add missing `#include`.
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2021-09-22
M. Eric Irrgang
Update MPI dependence for `gmxapi` target.
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2021-09-12
M. Eric Irrgang
Remove MPI_LINKER_FLAGS.
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2021-09-12
M. Eric Irrgang
Always call `find_package(MPI)`.
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2021-09-12
M. Eric Irrgang
Normalize indentation.
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2021-08-19
M. Eric Irrgang
Update Python package version to account for merge...
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2021-08-16
M. Eric Irrgang
Updates for updated Python version requirement.
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2021-08-16
M. Eric Irrgang
Add `breathe` package to CI Python venvs.
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2021-08-06
M. Eric Irrgang
Add a helpful dev docs link.
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2021-08-06
M. Eric Irrgang
Add a LICENSE file for gmxapi.
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2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
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2021-06-29
M. Eric Irrgang
Fix python_packaging Dockerfiles.
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2021-06-29
M. Eric Irrgang
Allow gmxapi.commandline.cli to check GMXBIN.
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2021-06-25
M. Eric Irrgang
Don't run full CI when stages fail.
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2021-06-16
M. Eric Irrgang
Improve robustness of StopSignalClient test.
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2021-06-08
M. Eric Irrgang
Remove gmxapi roadmap.rst and acceptance tests.
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2021-05-24
M. Eric Irrgang
Let installed library options default to BUILD_SHARED_LIBS.
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2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
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2021-01-24
M. Eric Irrgang
Update Dockerfiles for Python subpackages.
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2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-12-04
M. Eric Irrgang
Add CI jobs for gmxapi 0.3
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2020-12-04
M. Eric Irrgang
Update rules for release-2021.
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2020-12-04
M. Eric Irrgang
Separate job script files for gmxapi package versions.
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2020-12-03
M. Eric Irrgang
Improve gmxapi C++ test coverage for failed mdrun.
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2020-12-02
M. Eric Irrgang
One argument per line for long function signatures.
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2020-11-30
M. Eric Irrgang
Explicitly use xunit2 schema for pytest output.
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2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
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2020-11-23
M. Eric Irrgang
Look for the various possible names of the gromacs...
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2020-11-16
M. Eric Irrgang
gmxapi versioning updates.
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2020-11-13
M. Eric Irrgang
Be more explicit about build-tree-only dependencies.
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2020-11-09
M. Eric Irrgang
Help clients find dependencies of imported CMake targets.
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2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
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2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
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2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
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2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
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2020-10-22
M. Eric Irrgang
Use updated CI pipeline rules for Python package tests.
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2020-10-20
M. Eric Irrgang
Update gmxapi version details.
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2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
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2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
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2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
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2020-09-30
M. Eric Irrgang
Restrict gmxapi pytest tests to `-nt 2`
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2020-09-30
M. Eric Irrgang
Specify OMP_NUM_THREADS for Pyhon CI scripts.
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2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
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2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
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2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library communicator.
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2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
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2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
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2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI communicator.
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2020-09-18
M. Eric Irrgang
Improve naming and docs.
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2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
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2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
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2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
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2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
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2020-08-03
M. Eric Irrgang
Prevent failed commandline_operation from publishing...
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2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
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2020-08-03
M. Eric Irrgang
Use importlib_resources in Python 3.6 images.
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2020-07-31
M. Eric Irrgang
Normalize docker image names.
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2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
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2020-07-31
M. Eric Irrgang
Improve install docs links.
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2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
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2020-07-30
M. Eric Irrgang
Remove disabled test for superseded feature.
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2020-07-30
M. Eric Irrgang
Ignore a generated file.
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2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
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2020-07-10
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-06-27
M. Eric Irrgang
Add missing ABI header.
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.add() for BoxDeformationHandle.
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2020-06-26
M. Eric Irrgang
Use TopologyData.
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2020-06-26
M. Eric Irrgang
Use IonSwapping parameter.
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2020-06-26
M. Eric Irrgang
Use CenterOfMassPulling
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2020-06-26
M. Eric Irrgang
Use ReplicaExchange member instead of build() argument.
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2020-06-26
M. Eric Irrgang
Use SimulatorModules parameter.
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2020-06-26
M. Eric Irrgang
Use InteractiveMD SimulatorBuilder parameter.
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2020-06-26
M. Eric Irrgang
Use LegacyInput.
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2020-06-26
M. Eric Irrgang
Use ConstraintsParam.
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2020-06-26
M. Eric Irrgang
Move Profiling parameter out of simulatorbuilder.build()
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2020-06-26
M. Eric Irrgang
Use SimulatorEnv
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2020-06-26
M. Eric Irrgang
Implement remaining SimulatorBuilder.add() methods.
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2020-06-26
M. Eric Irrgang
Interface for remaining SimulatorBuilder.add() methods.
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2020-06-26
M. Eric Irrgang
SimulatorBuilder.add() for StopHandlerBuilder.
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.build()
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2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
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2020-06-22
M. Eric Irrgang
Use Gromacs::gmx target to hint gmxapi tests.
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2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
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2020-06-16
M. Eric Irrgang
Improve pytest output handling.
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2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
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2020-05-28
M. Eric Irrgang
Remove unused (and broken) image from Docker image...
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2020-05-28
M. Eric Irrgang
Docker image builds: simplify doxygen version handling.
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