FAQ

Below you can find answers to some frequently asked questions. You may also want to browse previously reported questions and discussions in the calorine issue tracker.

Strange Energies and Forces from CPUNEP

Occasionally, the CPUNEP calculator may behave unexpectedly and produce incorrect energies or forces when matplotlib has been imported in the same Python script.

Workarounds:

• Change the matplotlib backend to avoid the conflict.

• Avoid importing matplotlib in scripts where CPUNEP is used.

For further details and discussion, see the related issue in the issue tracker.