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alchemistry / alchemlyb

the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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New dependency to be added to the 2.1.0 release #321

Closed xiki-tempula closed 1 year ago

xiki-tempula commented 1 year ago

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 .

xiki-tempula commented 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%]
...........................                                                                                      [ 86%]
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%]
xiki-tempula commented 1 year ago

@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.

orbeckst commented 1 year ago

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.

orbeckst commented 1 year ago

Just follow https://github.com/alchemistry/alchemlyb/wiki/Developer-Guide#release-management

xiki-tempula commented 1 year ago

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.

orbeckst commented 1 year ago

The PR from the bot should run into problems and not pass the tests because of missing deps.

xiki-tempula commented 1 year ago

I see. This is reassuring to hear.

orbeckst commented 1 year ago

2.1.0 is on conda-forge https://anaconda.org/conda-forge/alchemlyb/files