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Acsf analytical derivatives#158

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nodeterz wants to merge 4 commits intoSINGROUP:developfrom
nodeterz:acsf_analytical_derivatives
Open

Acsf analytical derivatives#158
nodeterz wants to merge 4 commits intoSINGROUP:developfrom
nodeterz:acsf_analytical_derivatives

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@nodeterz
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Analytical derivatives of Atom-Centered Symmetry Functions for free boundary condition systems added and tested.

@lauri-codes
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Hi @nodeterz!

First of all sorry that I have not gotten back to you. Lately it has been very hard for me to find time to go through PRs.

Are you still interested in getting your contribution into dscribe? If so, there are a few things that should be done:

  • Remove commented out code
  • Add unit tests for these analytical derivatives following the similar tests that we have for SOAP in this file. Once the tests pass, I could merge this into our develop branch and make a new release.

@lauri-codes lauri-codes changed the base branch from master to develop April 18, 2026 18:19
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