Support counter-poise calculations in Python API#128
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awvwgk merged 3 commits intodftd3:mainfrom Apr 10, 2025
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #128 +/- ##
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- Coverage 66.53% 66.34% -0.19%
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Files 33 33
Lines 4686 4627 -59
Branches 1663 1608 -55
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- Hits 3118 3070 -48
Misses 637 637
+ Partials 931 920 -11 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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python/dftd3/interface.py:532
- Consider initializing the energy variable as a one-element array (e.g. np.array([0.0])) to ensure a contiguous memory block for the underlying CFFI pointer conversion in get_counterpoise.
_energy = np.array(0.0)
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Closes #122