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BoB generation #136

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TDLemonNovecento opened this issue Jan 4, 2021 · 1 comment
Open

BoB generation #136

TDLemonNovecento opened this issue Jan 4, 2021 · 1 comment

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@TDLemonNovecento
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The generation of a BoB representation via
$ qml.representations.generate_bob
requires the variable "atomtypes" as third argument which is not used by the function.

@charnley
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charnley commented Dec 8, 2024

Please note that further development for the QML package is now happening on the qmlcode/qmllib repository. qmllib is a port of the QML's Fortran core functionality with fewer dependencies and numpy 2.0 compatibility. You are encouraged to open any future issues or pull requests there.

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