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Moving the coordination number to mctc-lib #71

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Moving the coordination number to mctc-lib #71

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Commits on Nov 10, 2024

  1. Add coordination number with testing from tblite

    @thfroitzheim
    thfroitzheim committed Nov 10, 2024
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  2. Fix some licenses

    @thfroitzheim
    thfroitzheim committed Nov 10, 2024
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  3. Update actions

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    thfroitzheim committed Nov 10, 2024
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  4. Update action again

    @thfroitzheim
    thfroitzheim committed Nov 10, 2024
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Commits on Nov 11, 2024

  1. Restructure EN dependence, add dftd4 coordination number and testing

    @thfroitzheim
    thfroitzheim committed Nov 11, 2024
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  2. Modify test and add cutoff via interface

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    thfroitzheim committed Nov 11, 2024
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  3. Merge branch 'main' into ncoord

    @thfroitzheim
    thfroitzheim authored Nov 11, 2024
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  4. remove dublicate cutoff specification

    @thfroitzheim
    thfroitzheim committed Nov 11, 2024
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  5. Allow the evaluation of the CN dependent function (energy) gradient

    @thfroitzheim
    thfroitzheim committed Nov 11, 2024
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  6. Add testing of direct gradient for CN dependent function

    @thfroitzheim
    thfroitzheim committed Nov 11, 2024
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Commits on Nov 13, 2024

  1. Add maximum CN cutoff option

    @thfroitzheim
    thfroitzheim committed Nov 13, 2024
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Commits on Nov 16, 2024

  1. Add optional exponent of the distance normalization in erf based CN

    @thfroitzheim
    thfroitzheim committed Nov 16, 2024
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Commits on Nov 18, 2024

  1. Move the D3 pairwise covalent radii

    @thfroitzheim
    thfroitzheim committed Nov 18, 2024
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  2. Fix typo

    @thfroitzheim
    thfroitzheim committed Nov 18, 2024
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  3. Add vdw to data

    @thfroitzheim
    thfroitzheim committed Nov 18, 2024
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