RuntimeError: Failed to calculate an energy for O

[AiPacino9]

Hi, i met some problems when running examples/DA_paper/training/explicit/cis_endo_TS_wB97M.xyz
The following are not valid: tmp_orca.inp
Cannot start the screen reader because it cannot connect to the Desktop.

Traceback (most recent call last):
File "/home/aipacino/code/mlp-train/examples/DA_paper/training/explicit/endo_ace_ex.py", line 280, in
Water_mlp.al_train(
File "/home/aipacino/code/mlp-train/mlptrain/potentials/_base.py", line 196, in al_train
al_train(self, method_name=method_name, **kwargs)
File "/home/aipacino/code/mlp-train/mlptrain/training/active.py", line 187, in train
mlp.set_atomic_energies(method_name=method_name)
File "/home/aipacino/code/mlp-train/mlptrain/potentials/_base.py", line 318, in set_atomic_energies
raise RuntimeError(
RuntimeError: Failed to calculate an energy for O

How can i solve it. Thanks!

[juraskov]

Hi, thanks for opening the issue. Were you able to run some of the simpler examples in mlp-train? For instance, water.py example with xtb or methane.py example with Orca? It seems you might have some problems with the link to Orca. This can be confirmed if the water.py example finishes without issues, as it relies on the xtb code.

Veronika

[juraskov]

Also, looking at this error message:

"Cannot start the screen reader because it cannot connect to the Desktop."

Are you sure you have the correct orca? https://www.faccts.de/docs/orca/5.0/tutorials/first_steps/install.html