Can not exclude stresses from training
I would like to train my model on forces and energies, excluding stresses. In my input.yaml i have:
input.yaml
[.....]
flare_calc:
gp: SGP_Wrapper
kernels:
- name: NormalizedDotProduct
sigma: 3.0
power: 2
descriptors:
- name: B2
nmax: 9
lmax: 3
cutoff_function: quadratic
radial_basis: chebyshev
cutoff_matrix: [[5.0]]
energy_training: True
force_training: True
stress_training: False
energy_noise: 0.3
forces_noise: 0.1
#stress_noise: 0.001
species:
- 13
single_atom_energies:
- 0
cutoff: 5.0
variance_type: local
max_iterations: 50
use_mapping: True
[.....]
This input worked well for trainings that include stresses, however, once I changed stress_training: False And commented the stress noise, I can not run the training. Instead I would get: output
Traceback (most recent call last):
File "[...]/miniconda3/envs/envflare/bin/flare-otf", line 8, in
Invoked with: [<flare.bffs.sgp._C_flare.NormalizedDotProduct object at 0x7f8465bdae30>], 0.3, 0.1, None
Information FLARE version: 1.3.3