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numpy 2.0 support #1204

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CalCraven opened this issue Oct 30, 2024 · 2 comments
Open

numpy 2.0 support #1204

CalCraven opened this issue Oct 30, 2024 · 2 comments

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@CalCraven
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Describe the behavior you would like added to mBuild
Need to make the jump to numpy 2.0. This should happen across all of the MoSDeF packages. Here is a link to the migration guide.

Describe the solution you'd like
Support for numpy 2.0.

Describe alternatives you've considered
N/A

Additional context
A few things that are preventing an immediate change

  1. Parmed conda-forge release of 2.0 support
  2. OpenMM full release of beta 8.2.0
@chrisjonesBSU
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I haven't looked into numpy 2.0 that much yet. Do you know if there are changes that give improved performance, and might require some refactoring on our end to take advantage of that, or are most of the changes API related?

@CalCraven
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As far as I can tell, the main changes relevant to this package are API improvements and further extensibility of the codebase. Performance improvements include some better sorting functions, numpy.save pickling, and some stuff for macOS >=14.

Some of the dependencies that more heavily rely on numpy, such as openMM and parmed see some improvements. When I was lookiing through their code, OpenMM mentioned improved energy minimization, which would be great.

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