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Thank you, first of all, for the excellent software.
I am having a fascinating time exploring NAB and working with some PDB files. This post is more of a question rather than an issue with the prog…
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First of all thank you for "mergeing" my pull request in a slightly edited way.
If i want to use the vectorized implementation it seems not to work.
The error message is:
```
Using Materials Pr…
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I'm wondering if it's possible to store gradients and hessians in a qcschema. The docs do [mention this](https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html?highlight=gradient#retu…
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As of #244, column coloring is used everywhere, for Jacobians and Hessians alike. However:
- For Jacobians, row coloring + reverse mode may be faster than column coloring + forward mode, depending …
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Hi @j-fu!
As of this morning's release, DifferentiationInterface is starting to look like a solid replacement for SparseDiffTools in the realm of sparse Jacobians and Hessians. Would you be intereste…
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Some of the OptimTraj methods (i.e. trapezoid, hermiteSimpson, rungeKutta) are able to exploit user-supplied gradients of the dynamics, path objective, etc. functions. Are there plans for the OptimTra…
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Why does "gradients" function is included, but "hessians" is not?
Can this function (https://www.tensorflow.org/api_docs/python/tf/hessians) be added as well?
Thanks!
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Only Gaussian and Q-Chem have gradients, and only Molpro and Q-Chem have Hessians.
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Add support for gradients and Hessians of multivariate functions.
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SparseConnectivityTracer currently only works with scalar and array inputs.
Returning the sparsity pattern of a Jacobian requires enumerating index sets for the inputs and outputs. Since this can b…