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Fix env: numpy version conflicts with mdanalysis #150

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dominiquesydow opened this issue Sep 29, 2021 · 0 comments · Fixed by #151
Closed

Fix env: numpy version conflicts with mdanalysis #150

dominiquesydow opened this issue Sep 29, 2021 · 0 comments · Fixed by #151
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@dominiquesydow
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The issue described here
#148

ValueError                                Traceback (most recent call last)
<ipython-input-5-359cda61cea2> in <module>()
      1 import opencadd
----> 2 from opencadd.structure.core import Structure
      3 from opencadd.structure.superposition.api import align, METHODS
      4 from opencadd.structure.superposition.engines.mda import MDAnalysisAligner
      5 from teachopencadd.utils import seed_everything

5 frames
/usr/local/lib/python3.7/site-packages/MDAnalysis/lib/util.py in <module>()
    215 from ..exceptions import StreamWarning, DuplicateWarning
    216 try:
--> 217     from ._cutil import unique_int_1d
    218 except ImportError:
    219     raise ImportError("MDAnalysis not installed properly. "

MDAnalysis/lib/_cutil.pyx in init MDAnalysis.lib._cutil()

ValueError: numpy.ndarray size changed, may indicate binary incompatibility. Expected 88 from C header, got 80 from PyObject

which I thought was limited to Google Colab only, turns up now also in our CI:
https://github.com/volkamerlab/teachopencadd/runs/3739822832?check_suite_focus=true#step:8:131

In our environment, we are not installing numpy directly - it is installed as a dependency of some use packages - I assume that package installs an older version of numpy (in my case 1.19.5 instead of 1.21.2).

The fix seems to be to add numpy to the top of our environment file.

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