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Allow gmxapi.mdrun to properly dispatch simulation ensembles.
2019-09-11
M. Eric Irrgang
Allow gmxapi.mdrun to properly dispatch simulation...
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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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2019-08-27
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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2019-08-19
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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2019-08-13
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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2019-08-08
M. Eric Irrgang
Let base GROMACS docker image be a little more useful.
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2019-08-06
M. Eric Irrgang
Separate out OperationDetailsBase.
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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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2019-07-29
Berk Hess
Remove LJ Ewald correction tables
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2019-07-29
Berk Hess
Add initialization to t_nrnb
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2019-07-24
M. Eric Irrgang
Remove one of the examples from sample_restraint.
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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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2019-06-28
Christian Blau
Add copy and move operations to density similarity
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2019-06-27
M. Eric Irrgang
Add helpful note about gmxpai docker notebook server.
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2019-06-19
M. Eric Irrgang
Updates to gmxapi docker entry points.
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2019-05-24
Paul Bauer
Fix PQR formatting
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2019-05-16
M. Eric Irrgang
Fix typos regarding GMX_PHYSICAL_VALIDATION CMake variable.
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2019-04-10
M. Eric Irrgang
Add GROMACS library dependency to gmxapi package.
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2019-04-09
M. Eric Irrgang
Introduce gmxapi operations and basic data model.
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2019-04-08
M. Eric Irrgang
Remove stale "TODO".
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2018-12-19
M. Eric Irrgang
Restrict number of OpenMP threads during testing.
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2018-11-19
Joe Jordan
fix unused variable warning from gmxapi compilation
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2018-11-16
M. Eric Irrgang
Convert unhelpful assertion to better documentation.
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2018-11-16
M. Eric Irrgang
Remove extraneous CMake config.
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2018-11-01
M. Eric Irrgang
Add missing blame for restraint module files.
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2018-10-15
M. Eric Irrgang
Release notes for restraint module and gmxapi.
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2018-10-15
M. Eric Irrgang
Ignore pyenv config file.
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2018-10-12
M. Eric Irrgang
Add gmxapi session resources.
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2018-10-12
M. Eric Irrgang
Enable restraints facilities.
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2018-10-12
M. Eric Irrgang
Initialize force vector in PotentialPointData constructor.
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2018-10-11
M. Eric Irrgang
Add gmxapi::Workflow.
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2018-09-25
M. Eric Irrgang
Allow explicit reset of simulation stop condition.
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2018-09-10
M. Eric Irrgang
Remove const from pointers in t_filenm.
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2017-08-30
M. Eric Irrgang
Declare an input parameter const
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2017-06-29
M. Eric Irrgang
Mark unmodified input parameter const
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2017-04-22
M. Eric Irrgang
ignore OS X Finder metadata
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2017-04-22
M. Eric Irrgang
sort ignored file extensions
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2017-04-22
M. Eric Irrgang
ignore g++ precompiler header output
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