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Fix typos regarding FindPython3 CMake module hint.
2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
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2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
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2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
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2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
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2020-09-30
M. Eric Irrgang
Specify OMP_NUM_THREADS for Pyhon CI scripts.
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2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
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2020-07-30
M. Eric Irrgang
Ignore a generated file.
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2020-07-10
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
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2020-05-28
M. Eric Irrgang
Docker image builds: simplify doxygen version handling.
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2020-05-28
M. Eric Irrgang
Docker image builds: move doxygen handling to a separate...
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2020-05-26
M. Eric Irrgang
Extend MPI ensemble testing for gmxapi.
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2020-05-26
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-25
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-21
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-04-30
M. Eric Irrgang
Update header sorting.
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2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
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2020-04-24
M. Eric Irrgang
Only set GMX_PYTHON_PACKAGE=ON where needed.
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2020-04-08
M. Eric Irrgang
Explicitly set UTF-8 encoding for gmxapi CLI interaction.
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2020-04-01
M. Eric Irrgang
Avoid accidentally initializing pyenv in CI images.
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2020-03-23
M. Eric Irrgang
Extract logic for when CI jobs execute.
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2020-03-19
M. Eric Irrgang
Remove confusing and duplicated variables assignment.
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2020-03-19
M. Eric Irrgang
Consolidate global mix-ins.
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2020-03-19
M. Eric Irrgang
[ci skip] Remove indirection for default tags parameter.
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2020-03-19
M. Eric Irrgang
[ci skip] Reorganize .gitlab-ci.yml
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2020-03-18
M. Eric Irrgang
Document CI variable and remove unused template.
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2020-03-18
M. Eric Irrgang
Disable sphinx.ext.viewcode
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2020-03-17
M. Eric Irrgang
Remove duplicated YAML key.
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2020-03-15
M. Eric Irrgang
Merge conf.py and conf-vars.py.
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2020-03-10
M. Eric Irrgang
Distinguish Docker images for different release requirements.
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2020-03-09
Paul Bauer
Fix wrong Docker images in doc builds
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2020-03-09
M. Eric Irrgang
Remove duplicated GitLab-CI jobs.
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2020-03-09
M. Eric Irrgang
Reformat .gitlab-ci.yml
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2020-03-07
M. Eric Irrgang
Manage the list of image tags in Docker build script.
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2020-03-07
M. Eric Irrgang
Manage the list of image tags in Docker build script.
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2020-03-06
Paul Bauer
Fix Gitlab build issues
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2020-02-27
M. Eric Irrgang
Resolve a Python linting error.
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2020-02-27
M. Eric Irrgang
Fix broken Python error check.
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2020-02-25
M. Eric Irrgang
Remove cruft and resolve deprecation warnings.
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2020-02-24
M. Eric Irrgang
Fix docstring bugs.
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2020-02-24
M. Eric Irrgang
Fix sphinx-build option typo.
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2020-02-24
M. Eric Irrgang
Let commandline_operation accept stdin.
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2020-02-24
M. Eric Irrgang
Clarify annotation about GitLab CI Docker images.
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2020-02-21
Paul Bauer
Fix Gitlab doc build
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2020-02-17
M. Eric Irrgang
Establish stubs for documenting GitLab configuration.
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2020-02-15
M. Eric Irrgang
Reformat .gitlab-ci.yml
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2020-01-15
Paul Bauer
Update nonstd::optional
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2020-01-15
Paul Bauer
Allow access to optional outside libgromacs
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2020-01-09
M. Eric Irrgang
Use enum for gmxapi.testsupport fixture options.
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2020-01-09
M. Eric Irrgang
Further consolidate gmxapi.testsupport.
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2020-01-09
M. Eric Irrgang
Update gmxapi Python package version and versioning...
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2020-01-07
M. Eric Irrgang
Remove stray "to do".
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2020-01-02
M. Eric Irrgang
Add Flake8 linting to gmxapi tests.
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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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2019-12-27
M. Eric Irrgang
Update intersphinx configuration.
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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
Set Sphinx default role.
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2019-12-26
M. Eric Irrgang
Fix external web link.
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2019-12-26
M. Eric Irrgang
Enable Sphinx todo directive for GMX_DEVELOPER_BUILD.
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2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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2019-12-19
M. Eric Irrgang
Add issue tracking for deprecations.
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2019-12-18
M. Eric Irrgang
Update reference to uncrustify and clang-format.
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2019-12-17
M. Eric Irrgang
Be more specific with clang-format suggestions.
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2019-12-11
M. Eric Irrgang
gmxapi documentation readability improvements.
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2019-12-11
M. Eric Irrgang
gmxapi documentation formatting improvements.
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2019-12-10
Mark Abraham
Simplify gmxapi RPATH handling
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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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2019-11-01
M. Eric Irrgang
Fix documentation typo.
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2019-10-31
M. Eric Irrgang
Deduplicate gmxapi documentation.
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2019-10-25
M. Eric Irrgang
Improve gmxapi mdrun test.
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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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2019-10-13
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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2019-09-11
Paul Bauer
Add missing gmxapi requirements
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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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