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Port environment to nanobind #1291

Merged
merged 64 commits into from
Feb 4, 2025
Merged

Port environment to nanobind #1291

merged 64 commits into from
Feb 4, 2025

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DomFijan
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@DomFijan DomFijan commented Nov 1, 2024 •
edited by janbridley
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Description

Part of nanobind porting efforts.

Progress

  • AngularSeparation
  • BondOrder
    • Compiles
    • Tests pass
  • LocalBondProjection
  • LocalDescriptors
    • Compiles
    • Tests pass
  • EnvironmentMatching

How Has This Been Tested?

Previous testing infrastructure is being reused.

Types of changes

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds or improves functionality)
  • Breaking change (fix or feature that would cause existing functionality to change)
  • Documentation improvement (updates to user guides, docstrings, or developer docs)

Checklist:

  • I have read the CONTRIBUTING document.
  • My code follows the code style of this project.
  • I have updated the documentation (if relevant).
  • I have added tests that cover my changes (if relevant).
  • All new and existing tests passed.
  • I have updated the credits.
  • I have updated the Changelog.

tcmoore3 and others added 30 commits September 11, 2024 11:45
@tcmoore3
Begin porting environment to nanobind
e499f2a
@AlainKadar
Export classes
61827ee
@tcmoore3
Tests are passing for angular separation classes
babe658
@DomFijan
Merge branch 'nanobind' into nanobind-environment
6435063
@DomFijan
move environment to pure python
8a47eae
@DomFijan
fix cmake config for environment
32f7bbf
@DomFijan
tests on angular separations pass
128c406
@DomFijan
port local bond projection, tests pass
19265bc
@DomFijan
update testing framework
6d22fd0
@DomFijan
begin porting local descriptors, python class is ported
8ef7d68
@DomFijan
update build for LocalDescriptors
4484dd5
@DomFijan
port LocalDescriptors, enum in constructor is still TODO
a7286ae
@DomFijan
export complex managed array
d01949c
@DomFijan
correctly export constructor and fix other exports
0208c74
@DomFijan
fix copy with new managed array
9549988
@DomFijan
add back missing const
f5f7b07
@janbridley
Translate BondOrder
5eff9b0
@janbridley
Progress on BondOrder export
e72d8fc
@janbridley
Compile BondOrder
408b470
@janbridley
Python for BondOrder
295a523
@janbridley
Progress on BondOrder
494fa15
@DomFijan
fix managed array issue for LocalDescriptors
42b24e4
@DomFijan
Merge branch 'nanobind' into nanobind-environment
8c528af
@DomFijan
start porting environment matching, python file ported
e6fa0ba
@DomFijan
update computes for env motif match and rmsd min with a wrapper
ccb8005
@janbridley
Minor BondOrder fixes
c15a634
@janbridley
Clean up working functions
a1ed072
@janbridley
Fix BondOrder
373139a
@janbridley
pre-commit working
e472950
@janbridley
Lint BondOrder part of environment.py
b755897
joaander
joaander requested changes Feb 3, 2025
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@joaander joaander left a comment

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Thanks! There are a few TODO items that need to be addressed or removed.

freud/locality.py Outdated Show resolved Hide resolved
freud/util/ManagedArray.h Outdated Show resolved Hide resolved
freud/util/export-ManagedArray.h Outdated Show resolved Hide resolved
@joaander joaander marked this pull request as ready for review February 3, 2025 17:20
@joaander joaander force-pushed the nanobind-environment branch from abc3b50 to b200a8d Compare February 3, 2025 20:33
joaander
joaander approved these changes Feb 4, 2025
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Thanks!

@joaander joaander merged commit af99cc9 into nanobind Feb 4, 2025
33 checks passed
@joaander joaander deleted the nanobind-environment branch February 4, 2025 15:19
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@janbridley janbridley janbridley left review comments

@joaander joaander joaander approved these changes

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5 participants
@DomFijan @joaander @janbridley @tcmoore3 @AlainKadar