TypeError: __class__ assignment: 'FLARE_Atoms' object layout differs from 'Atom'
lenardcarroll opened this issue · comments
Hi there, I am trying to use FLARE for Training a Gaussian Process from an AIMD Run. Here is an example of what I am trying to do so far https://colab.research.google.com/drive/16OBMTFhnPJBR54Ge9HBOA9KYUK9rYi9e?usp=sharing
I have read in my test .xyz file which consists of 3 frames, but I ultimately get the error of:
"TypeError: class assignment: 'FLARE_Atoms' object layout differs from 'Atom'"
Not sure how to fix this or how to go forward with it. Some help would be appreciated.
Hi Lenard,
I think ase.io.read
will only read the last frame by default, so you need to give it index=":"
. Your code reads only one frame and tries to iterate over the atoms in it, rather than iterate over the three frames in the trajectory.
Btw: We are in the process of integrating the many-body version of FLARE, which you may want to check out on the development
branch ;-) While the old 2+3-body code will remain available, we generally find that the new code is a direct upgrade (faster training, better accuracy, similar or better MD speed).
Hi @lenardcarroll, the issue is probably because in the development branch we removed the Structure
class, which is used by TrajectoryTrainer
and has the attribute indices_of_specie
. To test the training from AIMD trajectory from our latest code, you can take a look at the offline training tutorial.