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libAtoms / matscipy

Materials science with Python at the atomic-scale
http://libatoms.github.io/matscipy/
GNU Lesser General Public License v2.1
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numpy 2 #248

Closed jameskermode closed 4 months ago

jameskermode commented 4 months ago

Current wheel building pipeline is failing as wheels are built with numpy 1 which is binary incompatible with numpy 2. We could either build with numpy 2 or add numpy<2 constraint to the test environment. Thoughts?

pastewka commented 4 months ago

They changed the binary interface. I need to go through the C code an update. Should be straightforward.

pastewka commented 4 months ago

@jameskermode I misunderstood your question. The code runs fine with numpy 2.0. Should we just switch the whole thing to 2.0 (and at the same time deprecate Python 3.7)?

jameskermode commented 4 months ago

I'd be ok with this. Does latest ASE release also support numpy 2?

pastewka commented 4 months ago

It should be agnostic, as there is no binary. Not sure there were breaking changes. I'll see if tests runs okay with numpy 2, otherwise I'll limit numpy<2 for the time being.