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Python requirements >= 3.8 #254

Merged
merged 8 commits into from
Jul 22, 2022
Merged

Python requirements >= 3.8 #254

merged 8 commits into from
Jul 22, 2022

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dominiquesydow
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@dominiquesydow dominiquesydow commented Jul 21, 2022

Description

Bump up our Python requirements to Python 3.8 (i.e. dropping support for 3.7).
See discussion here: #252

Todos

  • Pin Python>=3.8 and biotite>=0.34.0 in environment file
  • Update CI and docs workflows(move from 3.7 to 3.8)
  • Unpin h5py (not needed anymore) --- Note: Later even dropped explicit install: a5dc2dd

Status

  • Ready to go

@dominiquesydow dominiquesydow linked an issue Jul 21, 2022 that may be closed by this pull request
@dominiquesydow
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dominiquesydow commented Jul 21, 2022

We see a new error under Windows (Py 3.8)
https://github.com/volkamerlab/teachopencadd/runs/7448470380?check_suite_focus=true

================================== FAILURES ===================================
_ teachopencadd\talktorials\T009_compound_ensemble_pharmacophores\talktorial.ipynb::Cell 38 _
[gw0] win32 -- Python 3.8.13 C:\Miniconda\envs\teachopencadd\python.exe
Notebook cell execution failed
Cell [38](https://github.com/volkamerlab/teachopencadd/runs/7448470380?check_suite_focus=true#step:8:39): Cell outputs differ
Input:
# NBVAL_CHECK_OUTPUT
k_means = {
    "donors": clustering(features_coord["donors"], kq),
    "acceptors": clustering(features_coord["acceptors"], kq),
    "hydrophobics": clustering(features_coord["hydrophobics"], kq),
}
Traceback:
Unexpected output fields from running code: {'stderr'}
============================== warnings summary ===============================
C:\Miniconda\envs\teachopencadd\lib\site-packages\zmq\_future.py:679
C:\Miniconda\envs\teachopencadd\lib\site-packages\zmq\_future.py:679
  C:\Miniconda\envs\teachopencadd\lib\site-packages\zmq\_future.py:679: RuntimeWarning: Proactor event loop does not implement add_reader family of methods required for zmq. Registering an additional selector thread for add_reader support via tornado. Use `asyncio.set_event_loop_policy(WindowsSelectorEventLoopPolicy())` to avoid this warning.
    self._get_loop()
-- Docs: https://docs.pytest.org/en/latest/warnings.html
=========================== short test summary info ===========================
FAILED teachopencadd/talktorials/T009_compound_ensemble_pharmacophores/talktorial.ipynb::Cell 38
====== 1 failed, 991 passed, 2 skipped, 2 warnings in 2705.34s (0:[45](https://github.com/volkamerlab/teachopencadd/runs/7448470380?check_suite_focus=true#step:8:46):05) ======
Error: Process completed with exit code 1.

I am checking right now if we see this under Windows Py 3.9 as well. > Yes, we do.

UPDATE: I know this is cheap but I just deleted the nbval check because I do not think this is really error (the cell afterwards is running fine using the variable created in the cell causing trouble here).

@dominiquesydow
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I unpinned h5py to fix this problem:
nothing provides hdf5 1.8.15* needed by h5py-2.6.0-np110py27_3
https://github.com/volkamerlab/teachopencadd/runs/7450611494?check_suite_focus=true#step:3:817

Let's see if we run into troubles with tensorflow as described here:
#222 (comment)

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@dominiquesydow dominiquesydow merged commit f439926 into master Jul 22, 2022
@dominiquesydow dominiquesydow deleted the ds-min-py-3.8 branch July 25, 2022 06:39
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T008+T010: RCSB query 404 errors
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