Local Grid and Periodic Boundary Conditions examples
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@marco-2023 is already working on this.
Since Nov 17, 2023.
- Dominant language
- Python
- Stars
- 101
- Forks
- 40
- PR merge metrics
- No merged PRs in 30d
Description
We should have an example of:
- how to use the Local Grid functionality (to integrate local properties in a large molecule) which is based on KDTree
- how to use an atomic grid in a molecule to do local integration
- how to use periodic boundary conditions integrals.
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