Closed xiki-tempula closed 1 year ago
The new pip version passes all tests
pip install -i https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple alchemlyb=="2.1.0-rc1"
============================= test session starts ==============================
platform linux -- Python 3.11.4, pytest-7.3.2, pluggy-1.2.0
rootdir: /sharedfs-home/zwu
collected 406 items
tests/test_convergence.py ............. [ 3%]
tests/test_fep_estimators.py ................................. [ 11%]
tests/test_import.py . [ 11%]
tests/test_preprocessing.py ............................................ [ 22%]
........................................................................ [ 40%]
.. [ 40%]
tests/test_ti_estimators.py ................ [ 44%]
tests/test_units.py ...................... [ 50%]
tests/test_version.py .. [ 50%]
tests/test_visualisation.py ..................... [ 55%]
tests/test_workflow.py ...... [ 57%]
tests/test_workflow_ABFE.py ............................................ [ 67%]
... [ 68%]
tests/parsing/test_amber.py ............................................ [ 79%]
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tests/parsing/test_gmx.py .................. [ 90%]
tests/parsing/test_gomc.py ... [ 91%]
tests/parsing/test_namd.py ...................... [ 96%]
tests/parsing/test_parquet.py .. [ 97%]
tests/parsing/test_util.py ........... [100%]
@orbeckst I think this release is ready. I will wait for https://github.com/conda-forge/alchemlyb-feedstock/pull/10 to be merged and then I shall do a release.
Don't wait for conda-forge — create the 2.1.0 on alchemlyb first and get it on pypi.
Then we wait for auto-regro-cf bot to make a PR for the new release. We then modify that PR for the 2.1.0 release. Essentially, cf always comes after GitHub release/pypi.
Thanks. I will create the pypi release now. I fear that auto-regro-cf bot will create a conda release that don't have the correct dependency and makes the user unhappy.
The PR from the bot should run into problems and not pass the tests because of missing deps.
I see. This is reassuring to hear.
2.1.0 is on conda-forge https://anaconda.org/conda-forge/alchemlyb/files
List of new packages to be add to the conda meta.yml file In #317 pyarrow is added as a dependency. In #303 loguru is added as a dependency.
I plan to release 2.1.0 when #322 and #303 is merged. Once #303 is merged, I will submit another PR to fix #295 .