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Update copyright year for tests/grompp.cpp
[alexxy/gromacs.git]
/
python_packaging
/
2019-12-06
M. Eric Irrgang
Improve pytest fixtures for directory management.
tree
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commitdiff
2019-11-30
Paul Bauer
Merge origin/release-2020 into master
tree
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commitdiff
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
tree
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commitdiff
2019-11-27
M. Eric Irrgang
Add gmxapi_extension tests to 'tests' target.
tree
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commitdiff
2019-11-21
Mark Abraham
Merge branch release-2020
tree
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commitdiff
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
tree
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commitdiff
2019-11-17
M. Eric Irrgang
Improve gmxapi Dockerfiles.
tree
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commitdiff
2019-11-11
M. Eric Irrgang
Achieve gmxapi fr15.
tree
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commitdiff
2019-11-11
M. Eric Irrgang
Updates to gmxapi FR15 acceptance test.
tree
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commitdiff
2019-11-11
M. Eric Irrgang
Update notes and tests regarding gmxapi acceptance...
tree
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commitdiff
2019-11-11
M. Eric Irrgang
Achieve gmxapi fr15.
tree
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commitdiff
2019-11-11
M. Eric Irrgang
Updates to gmxapi FR15 acceptance test.
tree
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commitdiff
2019-11-11
M. Eric Irrgang
Update notes and tests regarding gmxapi acceptance...
tree
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commitdiff
2019-11-08
M. Eric Irrgang
Fix bug introduced by clang-format reformat.
tree
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commitdiff
2019-11-08
M. Eric Irrgang
Fix bug introduced by clang-format reformat.
tree
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commitdiff
2019-11-07
Paul Bauer
Apply clang-format to source tree
tree
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commitdiff
2019-11-03
M. Eric Irrgang
Fix typos.
tree
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commitdiff
2019-11-01
M. Eric Irrgang
Normalize sample_restraint target names.
tree
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commitdiff
2019-10-31
M. Eric Irrgang
Allow validation of the generated CMake toolchain file.
tree
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commitdiff
2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
tree
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commitdiff
2019-10-31
M. Eric Irrgang
Restore CMake convenience targets for sample_restraint.
tree
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commitdiff
2019-10-31
M. Eric Irrgang
Deduplicate gmxapi documentation.
tree
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commitdiff
2019-10-29
M. Eric Irrgang
Disable its tests when sample_restraint is not the...
tree
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commitdiff
2019-10-29
M. Eric Irrgang
Decrease the maximum allowed Python version for gmxapi.
tree
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commitdiff
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
tree
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commitdiff
2019-10-28
M. Eric Irrgang
Update bundled pybind.
tree
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commitdiff
2019-10-27
M. Eric Irrgang
Fix CMake message typo.
tree
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commitdiff
2019-10-25
M. Eric Irrgang
Improve gmxapi mdrun test.
tree
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commitdiff
2019-10-23
M. Eric Irrgang
Suppress some output when sample_restraint is built...
tree
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commitdiff
2019-10-21
M. Eric Irrgang
Add trajectory output to mdrun operation.
tree
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commitdiff
2019-10-16
M. Eric Irrgang
Minor tidying to mdrun.py
tree
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commitdiff
2019-10-16
M. Eric Irrgang
Minor clean-up to gmxapi package.
tree
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commitdiff
2019-10-16
M. Eric Irrgang
Update gmxapi.version module.
tree
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commitdiff
2019-10-15
M. Eric Irrgang
Fix logic error in StaticSourceManager intialization.
tree
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commitdiff
2019-10-15
M. Eric Irrgang
Add generic check for gmxapi support library to Python...
tree
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commitdiff
2019-10-14
M. Eric Irrgang
Fix logic error in gmxapi.version.api_is_at_least().
tree
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commitdiff
2019-10-13
M. Eric Irrgang
Update sample_restraint documentation entry points.
tree
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commitdiff
2019-10-13
M. Eric Irrgang
Test float and int gmxapi parameter updates.
tree
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commitdiff
2019-10-13
M. Eric Irrgang
Usability updates for gmxapi/docs Docker image.
tree
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commitdiff
2019-10-12
M. Eric Irrgang
Improve parameter typing for gmxapi simulation paramete...
tree
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commitdiff
2019-10-03
M. Eric Irrgang
Build gmxapi documentation in main GROMACS documentation.
tree
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commitdiff
2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
tree
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commitdiff
2019-09-24
Paul Bauer
Merge branch release-2019 into master
tree
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commitdiff
2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
tree
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commitdiff
2019-09-15
Peter Kasson
Patch gmxapi for Python 3.7
tree
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commitdiff
2019-09-13
M. Eric Irrgang
Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py
tree
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commitdiff
2019-09-13
M. Eric Irrgang
Do not use gromacs-toolchain in darwin gmxapi builds.
tree
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commitdiff
2019-09-13
M. Eric Irrgang
Update gmxapi setup.py
tree
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commitdiff
2019-09-11
Paul Bauer
Add missing gmxapi requirements
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commitdiff
2019-09-11
M. Eric Irrgang
Use GROMACS CMake toolchain file for gmxapi Python...
tree
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commitdiff
2019-09-11
M. Eric Irrgang
Add gmxapi.modify_input operation.
tree
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commitdiff
2019-09-11
M. Eric Irrgang
Provide a gmxapi.read_tpr operation.
tree
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commitdiff
2019-09-11
M. Eric Irrgang
Update gmxapi.simulation.context details.
tree
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commitdiff
2019-09-11
M. Eric Irrgang
Allow gmxapi.mdrun to properly dispatch simulation...
tree
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commitdiff
2019-09-11
M. Eric Irrgang
Update gmxapi Python package infrastructure for new...
tree
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commitdiff
2019-09-11
M. Eric Irrgang
Normalize some testing resources for the Python packages.
tree
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commitdiff
2019-09-10
M. Eric Irrgang
Make gmxcli pytest fixture more robust.
tree
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commitdiff
2019-09-03
M. Eric Irrgang
Python wrapping code for gmxapi mdrun bindings.
tree
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commitdiff
2019-08-30
M. Eric Irrgang
Import base code for Python-driven simulation from...
tree
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commitdiff
2019-08-27
M. Eric Irrgang
Add sample_restraint Python tests to `check` target.
tree
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commitdiff
2019-08-26
M. Eric Irrgang
Rearrange exposure of gmxapicompat simulation input...
tree
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commitdiff
2019-08-26
M. Eric Irrgang
Move gmxapicompat TPR tools to libgmxapi.
tree
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commitdiff
2019-08-26
M. Eric Irrgang
Reduce artificial header dependencies in restraint...
tree
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commitdiff
2019-08-22
Mark Abraham
Merge branch release-2019
tree
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commitdiff
2019-08-22
M. Eric Irrgang
C++ code and Python bindings for TPR parameter read...
tree
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commitdiff
2019-08-19
M. Eric Irrgang
Clean up gmxapi documentation build.
tree
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commitdiff
2019-08-19
M. Eric Irrgang
Add subgraph and while_loop operations.
tree
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commitdiff
2019-08-14
M. Eric Irrgang
Fix logic error in python_packaging/src/CMakeLists.txt
tree
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commitdiff
2019-08-14
M. Eric Irrgang
Minor optimization to `pip install` in gmxapi CI build.
tree
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commitdiff
2019-08-13
M. Eric Irrgang
Improve sample_restraint project integration.
tree
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commitdiff
2019-08-13
M. Eric Irrgang
Map gmxapi C++ exceptions to Python exceptions.
tree
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commitdiff
2019-08-12
M. Eric Irrgang
Introduce Context requirement.
tree
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commitdiff
2019-08-12
M. Eric Irrgang
Separate out some abstract base classes.
tree
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commitdiff
2019-08-08
M. Eric Irrgang
Add gmxapi_pytest custom target to CMake `check` target.
tree
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commitdiff
2019-08-08
M. Eric Irrgang
Allow gmxapi Python package tests to be run from GROMAC...
tree
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commitdiff
2019-08-08
M. Eric Irrgang
Let base GROMACS docker image be a little more useful.
tree
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commitdiff
2019-08-07
M. Eric Irrgang
Use gmock and gtest targets from googletest-release...
tree
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commitdiff
2019-08-06
M. Eric Irrgang
Separate out OperationDetailsBase.
tree
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commitdiff
2019-08-06
M. Eric Irrgang
Resolve a compiler warning for the gmxapi Python package.
tree
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commitdiff
2019-08-05
M. Eric Irrgang
Separate out OperationDirector.
tree
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commitdiff
2019-08-02
M. Eric Irrgang
Rearchitect gmxapi.operation
tree
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commitdiff
2019-08-01
Paul Bauer
Merge release-2019 into master
tree
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commitdiff
2019-07-24
M. Eric Irrgang
Remove one of the examples from sample_restraint.
tree
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commitdiff
2019-07-24
M. Eric Irrgang
Begin new sample_restraint development.
tree
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commitdiff
2019-07-24
M. Eric Irrgang
Fix gmxapi notebook image and sample_restraint docker...
tree
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commitdiff
2019-07-24
M. Eric Irrgang
Clarify use of Python venv in gmxapi docker images.
tree
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commitdiff
2019-07-24
M. Eric Irrgang
Improve gmxapi docker testing environment.
tree
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commitdiff
2019-07-23
M. Eric Irrgang
Improve docs for gmxapi Python environment preparation.
tree
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commitdiff
2019-07-23
M. Eric Irrgang
Don't install sample restraint package by default.
tree
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commitdiff
2019-07-18
M. Eric Irrgang
Improve some documentation formatting and spelling.
tree
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commitdiff
2019-07-10
M. Eric Irrgang
gmxapi Python package documentation layout.
tree
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commitdiff
2019-07-09
M. Eric Irrgang
Incorporate sample_restraint repository.
tree
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commitdiff
2019-07-09
M. Eric Irrgang
Begin CMake front-end for Python packaging machinery.
tree
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commitdiff
2019-07-05
M. Eric Irrgang
Python bindings for mdrun.
tree
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commitdiff
2019-07-02
M. Eric Irrgang
Rearrange some definitions.
tree
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commitdiff
2019-07-02
M. Eric Irrgang
Update gmxapi test fixtures.
tree
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commitdiff
2019-07-01
M. Eric Irrgang
gmxapi Python package documentation infrastructure.
tree
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commitdiff
2019-06-27
M. Eric Irrgang
Add helpful note about gmxpai docker notebook server.
tree
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commitdiff
2019-06-24
M. Eric Irrgang
Add a docker layer with a jupyter notebook server.
tree
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commitdiff
2019-06-19
M. Eric Irrgang
Updates to gmxapi docker entry points.
tree
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commitdiff
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