Refactor/ase first - #61

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srmnitc merged 45 commits into

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refactor/ase-first

Apr 30, 2026

Commits on Feb 27, 2026

Commits on Feb 28, 2026

ci: modernize packaging and CI for PyPI distribution
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4750105
fix: use /O2 on MSVC, -O3 on GCC/Clang
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48da021
docs: rewrite example notebooks for v4 ASE-first API
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238b2b3
docs: add API reference page and update all docs for v4
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6b6cbca
ci: install setuptools and wheel for --no-build-isolation
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6c33afb
fix: cibuildwheel CI — absolute test paths, drop macos-13, skip cross-arch tests
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439fce3
fix: use manylinux_2_28 for Linux wheels (AlmaLinux 8 vs CentOS 7)
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48e79ef
fix: drop Linux aarch64 wheel build (QEMU too slow)
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27ff129
feat: add Wigner W_l third-order Steinhardt invariant
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0286364
chore: user refinements to descriptors, neighbors, tests, trajectory
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499a0cb
feat: add Minkowski structure metrics (Voronoi-weighted q_l)
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d734050
feat: add Ackland-Jones structure classifier
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12f2528
feat: add coordination number variants (CN, ECoN, GCN, local density)
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ac41cbd
feat(adf): add angular & bond-length distribution functions
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28a8ed9
feat(deformation): add atomic strain, von Mises, D2min, slip vector
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33a4858
feat(wigner-seitz): add vacancy/interstitial detection
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4e2eca9
feat(ace): add Atomic Cluster Expansion descriptors
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20c3e24
fix: enable rotation invariance tests for ACE descriptors
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c8e09ec
fix: restore 28_ace_descriptors.ipynb content (was committed empty)
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7c69008

Commits on Mar 1, 2026

fix: triclinic detection in get_box_params + ACE cross-validation
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3155fa1

Commits on Mar 2, 2026

bug fixes for ace
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03cec73

Commits on Apr 30, 2026

merge: record v3.3.2 CI fixes (superseded by v4 packaging)
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9a5c3f6
chore: remove stray .commit_msg scratch file and gitignore it
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2265c49
chore: remove stray .commit_msg scratch file and gitignore it
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5d76d01
chore: remove stray .commit_msg scratch file and gitignore it
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08f7258
chore: remove stray .commit_msg scratch file and gitignore it
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2ea8bd7
Merge pull request #63 from pyscal/feat/wl-parameters
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3c2ddbe
Merge remote-tracking branch 'origin/refactor/ase-first' into feat/ace

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srmnitc
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9a9e1fc
Merge pull request #62 from pyscal/feat/ace
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8dab644
Merge remote-tracking branch 'origin/refactor/ase-first' into feat/minkowski-ql

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3eefed8
Merge pull request #64 from pyscal/feat/minkowski-ql
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58f4570
Merge pull request #65 from pyscal/feat/chi-classify
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8c129a9
merge: resolve conflicts with refactor/ase-first (add ace alongside coordination variants)

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srmnitc
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92ab886
Merge pull request #66 from pyscal/feat/coordination-variants
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cf5d9fd
Merge pull request #67 from pyscal/feat/adf
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5cc80c7
merge: resolve conflicts with refactor/ase-first (add identify_ackland_jones alongside deformation descriptors)

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srmnitc
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2e9a41b
Merge pull request #68 from pyscal/feat/deformation
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1030fae
Merge remote-tracking branch 'origin/refactor/ase-first' into feat/wigner-seitz

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srmnitc
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01e9377
Merge pull request #69 from pyscal/feat/wigner-seitz
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2f10b4f
update docs and examples
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807d6b1
docs: rewrite README for v4 (ASE-first, functional API)
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1203b05