Allow modifying cutoff values from ASE calculator#154
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## main #154 +/- ##
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+ Coverage 63.46% 68.75% +5.29%
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Files 26 34 +8
Lines 4075 5800 +1725
Branches 1612 2353 +741
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+ Hits 2586 3988 +1402
- Misses 567 763 +196
- Partials 922 1049 +127 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Pull request overview
Adds support for overriding DFTD3 realspace cutoff distances through the Python ASE calculator, to help reconcile dispersion energies across interfaces (related to #151).
Changes:
- Document and introduce a new
realspace_cutoffkeyword for the ASE calculator. - Pass user-provided cutoff values through to the underlying
DispersionModel.set_realspace_cutoff(...). - Improve Python exception chaining (
raise ... from e) for easier debugging.
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Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
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Related to #151