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Add trajectory output to mdrun operation.
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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2019-07-24
M. Eric Irrgang
Fix gmxapi notebook image and sample_restraint docker...
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2019-07-24
M. Eric Irrgang
Clarify use of Python venv in gmxapi docker images.
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2019-07-24
M. Eric Irrgang
Improve gmxapi docker testing environment.
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2019-07-23
M. Eric Irrgang
Improve docs for gmxapi Python environment preparation.
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2019-07-23
M. Eric Irrgang
Don't install sample restraint package by default.
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2019-07-18
M. Eric Irrgang
Improve some documentation formatting and spelling.
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2019-07-18
M. Eric Irrgang
Remove extraneous file.
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2019-07-10
M. Eric Irrgang
gmxapi Python package documentation layout.
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2019-07-09
M. Eric Irrgang
Incorporate sample_restraint repository.
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2019-07-09
M. Eric Irrgang
Begin CMake front-end for Python packaging machinery.
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2019-07-05
M. Eric Irrgang
Python bindings for mdrun.
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2019-07-02
M. Eric Irrgang
Python detection consolidation.
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2019-07-02
M. Eric Irrgang
Rearrange some definitions.
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2019-07-02
M. Eric Irrgang
Update gmxapi test fixtures.
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2019-07-01
M. Eric Irrgang
gmxapi Python package documentation infrastructure.
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2019-06-27
M. Eric Irrgang
Add helpful note about gmxpai docker notebook server.
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2019-06-24
M. Eric Irrgang
Add a docker layer with a jupyter notebook server.
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2019-06-19
M. Eric Irrgang
Updates to gmxapi docker entry points.
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2019-06-18
M. Eric Irrgang
Reduce docker image size for gmxapi CI.
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2019-05-16
M. Eric Irrgang
Fix typos regarding GMX_PHYSICAL_VALIDATION CMake variable.
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2019-05-09
M. Eric Irrgang
More Python testing infrastructure for gmxapi.
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2019-05-09
M. Eric Irrgang
Add gmxapi._logging submodule.
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2019-05-09
M. Eric Irrgang
Update I/O handling in gmxapi.commandline.
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2019-05-09
M. Eric Irrgang
Expand gmxapi.operation tools to support the data flow...
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2019-05-09
M. Eric Irrgang
Fix formatting and typos.
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2019-05-09
M. Eric Irrgang
Support basic command line wrapper in gmxapi
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2019-05-02
M. Eric Irrgang
Infrastructure updates for dependent changes.
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2019-04-10
M. Eric Irrgang
Add GROMACS library dependency to gmxapi package.
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2019-04-10
M. Eric Irrgang
Use pybind11 to make a minimal C++ Python extension.
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2019-04-09
M. Eric Irrgang
Introduce gmxapi operations and basic data model.
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2019-04-09
M. Eric Irrgang
gmxapi 2019 Q1/Q2 project roadmap.
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2019-04-08
M. Eric Irrgang
Remove stale "TODO".
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2019-03-29
M. Eric Irrgang
Plumbing for gmxapi 2019 Q1/Q2 project roadmap.
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2019-03-25
M. Eric Irrgang
Remove uses of std::iterator mix-in.
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2019-01-18
M. Eric Irrgang
Remove .travis.yml Travis-CI config file.
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2018-12-19
M. Eric Irrgang
Restrict number of OpenMP threads during testing.
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2018-11-20
M. Eric Irrgang
Bump gmxapi version number for 2020 development cycle.
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2018-11-16
M. Eric Irrgang
Expand gmxapi testing to include thread-MPI.
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