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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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Molecular Grid from Atomic Grids #179

Open PaulWAyers opened 1 year ago

PaulWAyers commented 1 year ago

There should be an easy-to-use functionality to get molecular grids from atomic grids, as well as an overall wrapper to take atomic positions and types and construct atomic grids directly, then molecular grids.

PaulWAyers commented 1 year ago

A starting point is to add a notebook that shows how to construct a molecular grid from atomic grids.

Ali-Tehrani commented 1 year ago

I agree with adding in the notebook on how to construct it using the initializer but I feel like the init method achieves the easy-to-use functionality if the user has an example

https://github.com/theochem/grid/blob/cdf1ec3d4282421968b3db215417f6fd09f486bc/src/grid/molgrid.py#L92-L98

There is also an example of using init in the code docs of molecular grid

The latter wrapper will depend on the radial grid and consequently the results of the grid assessment for picking a default radial grid

Ali-Tehrani commented 12 months ago

Until grid assessment is done, the default construction methods in mol_grid would be changed so that the rgrid methods and aim_weights are from Horton/Becke Weights, respectively.

FarnazH commented 10 months ago