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theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
https://grid.qcdevs.org/
GNU Lesser General Public License v3.0
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Add example of local(atomic) property integation #213

Closed marco-2023 closed 11 months ago

marco-2023 commented 11 months ago

Added an example showing how to extract a local or atomic grid from a molecular grid and integrate the local property.

I went through the MolGrid class and at the end it has an elegant way to get the indices of each atomic grid. Because of this, I think it is not necessary to make modifications to the methods. I made this new PR where the example outcome is achieved without tampering with the class. This should substitute PR #209

marco-2023 commented 11 months ago

@FarnazH I am trying to use the new gbasis from_iodata API and I am not able to make it work, it gives me an error even for this notebook see image: image

I already tried using the most updated master branches of both iodata and gbasis. Is the API change implemented in another non-yet-merged branch?

FarnazH commented 11 months ago

@marco-2023, please use this branch https://github.com/theochem/gbasis/pull/140 This PR will be merged next week. Sorry for the inconvenience.

marco-2023 commented 11 months ago

Thank you very much!