upgrade scipy version - Githubissues

bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

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upgrade scipy version #24

Open zspishere opened 10 months ago

zspishere commented 10 months ago

when packages installed as:

descriptastorus==2.6.1
scipy==1.8.1

will raise the error:

python3.8/site-packages/descriptastorus/descriptors/rdNormalizedDescriptors.py, line 56, in <module>
    dist = getattr(st, dist)
AttributeError: module 'scipy.stats' has no attribute 'gibrat'

and, packages as below is ok.

descriptastorus==2.6.1
scipy==1.9.0

so, maybe scipy>=1.9.0 is required? not scipy>=1.7.0 in requirements.txt.

bp-kelley commented 3 months ago

It should support both now, there was a bug in the gilbrat->gibrat check.