Add tutorial notebook: FCHK to electron density on a grid (IOData, Grid, GBasis)#4
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ModaHarsh wants to merge 3 commits intotheochem:masterfrom
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Add tutorial notebook: FCHK to electron density on a grid (IOData, Grid, GBasis)#4ModaHarsh wants to merge 3 commits intotheochem:masterfrom
ModaHarsh wants to merge 3 commits intotheochem:masterfrom
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…aise a ValueError if wavefunction data is missing, ensuring proper input validation for density computation.
- demo_workflow_fchk_to_density.ipynb: load .fchk, build grid, evaluate and integrate density - Robust working-directory setup; validate mol.mo before building 1-RDM
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Hello @PaulWAyers, I hope you’re doing well! This PR adds a tutorial notebook demonstrating an end-to-end workflow with IOData, Grid, and GBasis. I believe it aligns with the project’s goals and would be helpful for users. When you have a moment, I’d appreciate your review or feedback. Let me know if there’s anything I can adjust. |
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Summary
Adds a small tutorial notebook that demonstrates an end-to-end workflow using IOData, Grid, and GBasis: loading a wavefunction from a Gaussian
.fchkfile, building a molecular grid, and evaluating/integrating the electron density.What the notebook does
data/h2o_sto3g.fchk, prints geometry and basis info.Notes
notebooks/data/h2o_sto3g.fchkexample.notebooks/.mol.mobefore use when building the 1-RDM (aligned withhorton3.ipynb).This was proposed as a first contribution following maintainer guidance on adding tutorial notebooks to Horton3.