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Improve detection of sphinx-build.
2021-10-21
M. Eric Irrgang
Improve detection of sphinx-build.
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2021-10-21
M. Eric Irrgang
Clean up some gmxapi sources and tests.
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2021-10-20
M. Eric Irrgang
Minor clean-up to docker build script.
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2021-10-19
M. Eric Irrgang
Pre-install Python dependencies in CI Docker images.
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2021-10-15
M. Eric Irrgang
Require pybind 2.6 from environment for gmxapi Python...
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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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2021-10-11
M. Eric Irrgang
Normalize API tests.
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2021-10-11
M. Eric Irrgang
More robust preparation for MPI tests.
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2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
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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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2021-10-06
M. Eric Irrgang
Begin moving `script` boiler plate from YAML to shell...
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2021-09-22
M. Eric Irrgang
Update MPI dependence for `gmxapi` target.
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2021-09-13
M. Eric Irrgang
Simplify MPI implementation checks.
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2021-09-13
M. Eric Irrgang
Allow flexible requirements for gmxManageMPI.cmake
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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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2021-09-06
M. Eric Irrgang
Describe procedure and labeling for MR closure.
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2021-08-26
M. Eric Irrgang
Document Status labels for issues.
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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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2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
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2021-08-09
M. Eric Irrgang
Fix GMX_PYTHON_PACKAGE option.
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2021-08-09
M. Eric Irrgang
Minor clean-up to sample_restraint tests.
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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
Test gmxapi and clients through Py 3.9.
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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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2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
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2021-06-25
M. Eric Irrgang
apply reviewer suggestions
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2021-06-25
M. Eric Irrgang
Don't run full CI when stages fail.
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2021-06-24
M. Eric Irrgang
Let gmxapi.commandline access GROMACS installation...
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2021-06-24
M. Eric Irrgang
Require Python 3.7 for gmxapi in GROMACS 2022
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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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2021-03-03
M. Eric Irrgang
Create a documentation section for GitLab Label guidelines.
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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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2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
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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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2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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2020-11-18
M. Eric Irrgang
Replace gmxapi `erroroutput` with `stderr` and `stdout`
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2020-11-17
M. Eric Irrgang
Separate the testutils module.
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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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2020-11-13
M. Eric Irrgang
Provide a catch-all target for library modules.
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2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
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2020-11-09
M. Eric Irrgang
Help clients find dependencies of imported CMake targets.
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2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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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
Use the correct CI script for sample_restraint jobs.
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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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2020-10-27
M. Eric Irrgang
Update image names in job definitions.
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2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
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2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
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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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2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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2020-10-07
M. Eric Irrgang
Improve gmxPythonDiscovery.cmake
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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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2020-10-01
M. Eric Irrgang
Use updated images for Python CI jobs.
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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
Create and use SimulationInput module.
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2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
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2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
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2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
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2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunner().
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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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