BartBruininks / mdvcontainment

Robust characterization of inside and outside in periodic spaces.
Apache License 2.0
4 stars 1 forks source link

Add numpy as a build requirement #8

Closed ma3ke closed 2 months ago

ma3ke commented 2 months ago

To prevent an incompatibility with the changes to numpy integers in numpy 2.0 (i.e., cnp.int_t does not exist anymore; we could just use int there, as far as I understand), we must pin the numpy version for the build requirements to 1.26. (For now.)

The install_requirements (such as MDAnalysis) lead to the numpy install requirement being interpreted as ~1.26, so on the runtime end things are fine. The problem may have been screened away by build tests on systems that have a system-wide numpy<2.0 installation.

ma3ke commented 2 months ago

These changes are required to make things work on my system.

For clarity, it arose in my situation of:

This does mean that I may have just moved another problem to the foreground on other systems, so some testing of this PR with a diverse set of machines may be warranted.

Have a good night ;)

BartBruininks commented 2 months ago

I agree, we should at some point take a look at numpy2.0 when MDAnalysis actually makes use of it as well.