Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Work with upstream to update to work with new SciPy Versions #743

Open
mikemhenry opened this issue Aug 20, 2024 · 2 comments
Open

Work with upstream to update to work with new SciPy Versions #743

mikemhenry opened this issue Aug 20, 2024 · 2 comments
Milestone

Comments

@mikemhenry
Copy link
Contributor

Hitting this issue in CI:

FAILED openmmtools/tests/test_testsystems.py::test_properties_all_testsystems - TypeError: Could not parse Amber ASCII restart file /home/runner/micromamba/envs/openmmtools-test/lib/python3.10/site-packages/openmmtools/data/dhfr/JAC.inpcrd

But the actual issue is from openmm:

    def __init__(self, filename, asNumpy=False):
        try:
>           from scipy.io import NetCDFFile
E           ImportError: cannot import name 'NetCDFFile' from 'scipy.io' (/home/runner/micromamba/envs/openmmtools-test/lib/python3.10/site-packages/scipy/io/__init__.py)

../../../micromamba/envs/openmmtools-test/lib/python3.10/site-packages/openmm/app/internal/amber_file_parser.py:1440: ImportError

It has been fixed:
openmm/openmm#4601

But the conda-forge recipe needs to be updated

@ijpulidos
Copy link
Contributor

ijpulidos commented Aug 20, 2024

Thanks for the issue. Tbh, I don't like the way this was solved in openmm, since netcdf_file is a class and it doesn't seem to be "pythonic" to use it that way. That said, are there any guidelines from the scipy team on this that we know of?

@ijpulidos
Copy link
Contributor

Oh, but I see it's on the openmm side to be fixed, we are not using it directly here in openmmtools. Got it!

@ijpulidos ijpulidos mentioned this issue Sep 12, 2024
5 tasks
@ijpulidos ijpulidos added this to the 0.23.2 milestone Sep 12, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants