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Addition of connectivity, radii and colors. #2
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #2 +/- ##
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- Coverage 100.00% 88.75% -11.25%
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Files 3 4 +1
Lines 93 160 +67
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+ Hits 93 142 +49
- Misses 0 18 +18 ☔ View full report in Codecov by Sentry. |
PythonFZ
suggested changes
Jan 2, 2024
Comment on lines
+68
to
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| if self.connectivity is None: | ||
| ase_bond_calculator = ASEComputeBonds() | ||
| self.connectivity = ase_bond_calculator.build_graph(self.to_atoms()) | ||
| self.connectivity = ase_bond_calculator.get_bonds(self.connectivity) |
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Could this be a converter instead of being part of the __post_init__
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This is not simply done as you need an ase.Atoms-object to calculate the bonds. And it is not possible to convert the frame to an ase.Atoms while the initialization is still in progess.
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