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Deprecate top-level cutoff, always deduce it from bonds::rcut #104

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Merged
yury-lysogorskiy merged 3 commits into from
Aug 27, 2026
Merged

Deprecate top-level cutoff, always deduce it from bonds::rcut #104

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f366916
Deprecate top-level `cutoff`, always deduce it from bonds::rcut
yury-lysogorskiy Aug 27, 2026
3bfa4df
CI: install lib/maxvolpy explicitly so the test suite can be collected
yury-lysogorskiy Aug 27, 2026
d63466f
tests: import UnitCellFilter from ase.filters, falling back to ase.co…
yury-lysogorskiy Aug 27, 2026
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tests: import UnitCellFilter from ase.filters, falling back to ase.co… 
…nstraints

test_relaxation failed on the Python 3.10 job with

    ImportError: cannot import name 'UnitCellFilter' from 'ase.constraints'

ASE moved UnitCellFilter to ase.filters in 3.23 and has since removed the
alias from ase.constraints. `ase` is unpinned in requirements.txt, so the 3.10
job resolves a recent ASE without it, while the 3.9 job - which recent ASE no
longer supports - still gets a version that has it. That is why only one of
the two jobs failed.

Try the new location first and fall back to the old one, so both ASE
generations keep working. Verified against ase 3.29: ase.filters.UnitCellFilter
resolves and importing it from ase.constraints raises exactly the error above.

This failure is unrelated to the cutoff change in this branch; it only became
visible once the maxvolpy fix in 3bfa4df let the suite be collected at all.
It is the sole remaining failure - the run before this commit reported
289 passed, 1 failed on 3.10 and a fully green 3.9.

Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_017QbfG2UVKxkeuiz9GtDLo4
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yury-lysogorskiy and claude committed Aug 27, 2026
commit d63466faa43481496ee85f1c1530bef91bc23063
6 changes: 5 additions & 1 deletion tests/test_PyACECalculator.py
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Expand Up @@ -188,7 +188,11 @@ def test_fcc_stress():


def test_relaxation():
from ase.constraints import UnitCellFilter
try:
# ASE >= 3.23
from ase.filters import UnitCellFilter
except ImportError:
from ase.constraints import UnitCellFilter
from ase.optimize import QuasiNewton

calc = PyACECalculator(basis_set="tests/Al.pbe.rhocore-v2.ace")
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