Add CoulombMat calculator #2993
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strip things back to just do the basic coulomb matrix
greglandrum
changed the title
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@ptosco : since I helped out with writing this one, would you mind reviewing it before we merge? |
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@greglandrum sure, will do tomorrow. |
ptosco
reviewed
Mar 14, 2020
ptosco
reviewed
Mar 14, 2020
ptosco
reviewed
Mar 14, 2020
ptosco
reviewed
Mar 14, 2020
ptosco
approved these changes
Mar 14, 2020
|
@greglandrum OK to merge for me. |
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What does this implement/fix? Explain your changes.
This is a addition feature implementing Coulomb Matrix computation based on 3D molecule structure (severals parameters to be able to generate global or local representations including sorted/decayed/reduced forms)
Any other comments?