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v0.5 Tracking #89

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6 of 8 tasks

adam-kerrigan opened this issue Oct 4, 2022 · 0 comments

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adam-kerrigan commented Oct 4, 2022 •

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Tracking for Critical Point Bond Analysis:

Grid based saddle point detection
Laplacian calculation
Bonds across boundaries
Intuitive representation of bonds

Changes to Methodology:

Run with an auto vacuum level as default
Convert all Bader volumes to atoms
~~- [ ] Update movement to be lll-unit-cell as first thought~~

Things I want to do but might not:

Get rid of clap
Add Castep I/O support

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