This repository was archived by the owner on Dec 8, 2024. It is now read-only.
This repository was archived by the owner on Dec 8, 2024. It is now read-only.
BoB generation #136
Description
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.
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charnley commentedon Dec 8, 2024
Please note that further development for the QML package is now happening on the qmlcode/qmllib repository.
qmllibis 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.