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Hi all!
Installing diffpy.structure v3.2.0 from PyPI into a Python 3.11.9 environment with
pip install diffpy.structure
and running
>>> from diffpy.structure import loadStructure
raises
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/opt/homebrew/Caskroom/mambaforge/base/envs/diffpy/lib/python3.11/site-packages/diffpy/structure/__init__.py", line 40, in <module>
from diffpy.structure.atom import Atom
File "/opt/homebrew/Caskroom/mambaforge/base/envs/diffpy/lib/python3.11/site-packages/diffpy/structure/atom.py", line 20, in <module>
import numpy
ModuleNotFoundError: No module named 'numpy'
Looking at my fresh environment
> pip list
Package Version
---------------- -------
diffpy.structure 3.2.0
pip 24.2
setuptools 72.2.0
wheel 0.44.0
🤔 ... it is rather bare. Should I not get the dependencies when installing from PyPI? This is what I'd expect. It seems to me like you can include NumPy and PyCIFRW as core dependencies in your pyproject.toml file?
As a maintainer of a package depending on diffpy.structure for CIF reading, this means that we now have to list PyCIFRW as a dependency when using diffpy.structure.parsers.p_cif
, while before we only had to list diffpy.structure.
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