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Use `todo` Sphinx directive more.
2020-01-02
M. Eric Irrgang
Use `todo` Sphinx directive more.
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2019-12-30
M. Eric Irrgang
Add tracking for a documented action item.
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2019-12-30
M. Eric Irrgang
Link some "to do"s in the dev manual.
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2019-12-30
M. Eric Irrgang
Make gmxapi.testsupport usable as a pytest plugin.
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2019-12-26
M. Eric Irrgang
Let GMX_DEVELOPER_BUILD trigger a "to do" list in the...
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2019-12-26
M. Eric Irrgang
Enable Sphinx todo directive for GMX_DEVELOPER_BUILD.
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2019-12-06
M. Eric Irrgang
Add notes on MPI with gmxapi Python package.
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2019-12-06
M. Eric Irrgang
gmxapi Python package usage prose.
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2019-12-06
M. Eric Irrgang
Improve pytest fixtures for directory management.
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2019-11-27
M. Eric Irrgang
Add gmxapi_extension tests to 'tests' target.
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2019-11-20
M. Eric Irrgang
Remove stub content from gmxapi docs.
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2019-11-17
M. Eric Irrgang
Remove extraneous file.
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2019-11-17
M. Eric Irrgang
Add transitional links for online gmxapi Python package...
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2019-11-17
M. Eric Irrgang
Improve gmxapi Dockerfiles.
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2019-11-11
M. Eric Irrgang
Achieve gmxapi fr15.
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2019-11-11
M. Eric Irrgang
Updates to gmxapi FR15 acceptance test.
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2019-11-11
M. Eric Irrgang
Update notes and tests regarding gmxapi acceptance...
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2019-11-11
M. Eric Irrgang
Achieve gmxapi fr15.
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2019-11-11
M. Eric Irrgang
Updates to gmxapi FR15 acceptance test.
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2019-11-11
M. Eric Irrgang
Update notes and tests regarding gmxapi acceptance...
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2019-11-08
M. Eric Irrgang
Fix bug introduced by clang-format reformat.
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2019-11-08
M. Eric Irrgang
Fix bug introduced by clang-format reformat.
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2019-11-05
M. Eric Irrgang
Update googletest location in COPYING.
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2019-11-04
M. Eric Irrgang
Update gmxapi Python documentation instructions.
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2019-11-03
M. Eric Irrgang
Update Sphinx link.
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2019-11-03
M. Eric Irrgang
Fix typos.
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2019-11-01
M. Eric Irrgang
Fix documentation typo.
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2019-11-01
M. Eric Irrgang
Normalize sample_restraint target names.
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2019-10-31
M. Eric Irrgang
Allow validation of the generated CMake toolchain file.
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2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
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2019-10-31
M. Eric Irrgang
Restore CMake convenience targets for sample_restraint.
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2019-10-31
M. Eric Irrgang
Deduplicate gmxapi documentation.
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2019-10-29
M. Eric Irrgang
Disable its tests when sample_restraint is not the...
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2019-10-29
M. Eric Irrgang
Decrease the maximum allowed Python version for gmxapi.
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2019-10-28
M. Eric Irrgang
Update bundled pybind.
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2019-10-27
M. Eric Irrgang
Fix CMake message typo.
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2019-10-25
M. Eric Irrgang
Improve gmxapi mdrun test.
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2019-10-23
M. Eric Irrgang
Suppress some output when sample_restraint is built...
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2019-10-21
M. Eric Irrgang
Add trajectory output to mdrun operation.
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2019-10-16
M. Eric Irrgang
Minor tidying to mdrun.py
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2019-10-16
M. Eric Irrgang
Minor clean-up to gmxapi package.
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2019-10-16
M. Eric Irrgang
Update gmxapi.version module.
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2019-10-15
M. Eric Irrgang
Fix logic error in StaticSourceManager intialization.
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2019-10-15
M. Eric Irrgang
Add note about libpython requirement to gmxapi install...
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2019-10-15
M. Eric Irrgang
Add generic check for gmxapi support library to Python...
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2019-10-14
M. Eric Irrgang
Fix logic error in gmxapi.version.api_is_at_least().
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2019-10-13
M. Eric Irrgang
Update sample_restraint documentation entry points.
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2019-10-13
M. Eric Irrgang
Test float and int gmxapi parameter updates.
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2019-10-13
M. Eric Irrgang
Usability updates for gmxapi/docs Docker image.
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2019-10-12
M. Eric Irrgang
Improve parameter typing for gmxapi simulation parameter...
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2019-10-08
M. Eric Irrgang
Update handling of CMake policy 68..
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2019-10-07
M. Eric Irrgang
Update rpath comments in src/api/cpp
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2019-10-03
M. Eric Irrgang
Build gmxapi documentation in main GROMACS documentation.
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2019-09-16
M. Eric Irrgang
Add gmxapi release notes.
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2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
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2019-09-13
M. Eric Irrgang
Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py
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2019-09-13
M. Eric Irrgang
Do not use gromacs-toolchain in darwin gmxapi builds.
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2019-09-13
M. Eric Irrgang
Update gmxapi setup.py
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2019-09-11
M. Eric Irrgang
Use GROMACS CMake toolchain file for gmxapi Python...
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2019-09-11
M. Eric Irrgang
Add gmxapi.modify_input operation.
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2019-09-11
M. Eric Irrgang
Provide a gmxapi.read_tpr operation.
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2019-09-11
M. Eric Irrgang
Update gmxapi.simulation.context details.
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2019-09-11
M. Eric Irrgang
Allow gmxapi.mdrun to properly dispatch simulation...
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2019-09-11
M. Eric Irrgang
Update gmxapi Python package infrastructure for new...
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2019-09-11
M. Eric Irrgang
Normalize some testing resources for the Python packages.
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2019-09-10
M. Eric Irrgang
Fix parameter key look-up in gmxapi TPR reader.
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2019-09-10
M. Eric Irrgang
Make gmxcli pytest fixture more robust.
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2019-09-03
M. Eric Irrgang
Python wrapping code for gmxapi mdrun bindings.
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2019-08-30
M. Eric Irrgang
Import base code for Python-driven simulation from...
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2019-08-27
M. Eric Irrgang
Add sample_restraint Python tests to `check` target.
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2019-08-27
M. Eric Irrgang
Remove unused forward declarations.
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2019-08-26
M. Eric Irrgang
Rearrange exposure of gmxapicompat simulation input...
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2019-08-26
M. Eric Irrgang
Move gmxapicompat TPR tools to libgmxapi.
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2019-08-26
M. Eric Irrgang
Reduce artificial header dependencies in restraint...
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2019-08-22
M. Eric Irrgang
C++ code and Python bindings for TPR parameter read...
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2019-08-21
M. Eric Irrgang
Enable GMXAPI by default.
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2019-08-19
M. Eric Irrgang
Clean up gmxapi documentation build.
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2019-08-19
M. Eric Irrgang
Add subgraph and while_loop operations.
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2019-08-14
M. Eric Irrgang
Fix logic error in python_packaging/src/CMakeLists.txt
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2019-08-14
M. Eric Irrgang
Minor optimization to `pip install` in gmxapi CI build.
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2019-08-14
M. Eric Irrgang
Add initial .clang-format file.
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2019-08-13
M. Eric Irrgang
Improve sample_restraint project integration.
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2019-08-13
M. Eric Irrgang
Don't install googletest.
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2019-08-13
M. Eric Irrgang
Map gmxapi C++ exceptions to Python exceptions.
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2019-08-12
M. Eric Irrgang
Introduce Context requirement.
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2019-08-12
M. Eric Irrgang
Separate out some abstract base classes.
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2019-08-08
M. Eric Irrgang
Add gmxapi_pytest custom target to CMake `check` target.
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2019-08-08
M. Eric Irrgang
Allow gmxapi Python package tests to be run from GROMACS...
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2019-08-08
M. Eric Irrgang
Let base GROMACS docker image be a little more useful.
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2019-08-08
M. Eric Irrgang
Reenable gtest_main target.
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2019-08-07
M. Eric Irrgang
Use gmock and gtest targets from googletest-release...
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2019-08-06
M. Eric Irrgang
Separate out OperationDetailsBase.
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2019-08-06
M. Eric Irrgang
Convert test infrastructure targets to static library...
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2019-08-06
M. Eric Irrgang
Resolve a compiler warning for the gmxapi Python package.
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2019-08-06
M. Eric Irrgang
Add libgromacs dependency to gpu_utilstest_cuda target.
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2019-08-05
M. Eric Irrgang
Separate out OperationDirector.
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2019-08-02
M. Eric Irrgang
Rearchitect gmxapi.operation
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2019-08-02
M. Eric Irrgang
Reduce conflicts with external googletest files.
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2019-07-24
M. Eric Irrgang
Remove one of the examples from sample_restraint.
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2019-07-24
M. Eric Irrgang
Begin new sample_restraint development.
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