You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
HI,im trying to run input.yaml file through pacemaker but im getting this error. I dont know how to use it.
cutoff: 7.0 # cutoff for neighbour list construction
seed: 42 # random seed
#################################################################
data:
filename: md_fixed.pckl.gzip # force to read reference pickled dataframe from given file
aug_factor: 1e-4 # common prefactor for weights of augmented structures
HI,im trying to run input.yaml file through pacemaker but im getting this error. I dont know how to use it.
cutoff: 7.0 # cutoff for neighbour list construction
seed: 42 # random seed
#################################################################
Metadata section
#################################################################
metadata:
origin: "Automatically generated input"
#################################################################
Potential definition section
#################################################################
potential:
deltaSplineBins: 0.001
elements: ['S', 'S', 'W', 'W']
embeddings:
ALL: {
npot: 'FinnisSinclairShiftedScaled',
fs_parameters: [ 1, 1, 1, 0.5 ],
ndensity: 2,
}
bonds:
ALL: {
radbase: SBessel,
radparameters: [ 5.25 ],
rcut: 7.0,
dcut: 0.01,
NameOfCutoffFunction: cos,
}
functions:
number_of_functions_per_element: 700
UNARY: { nradmax_by_orders: [ 15, 6, 4, 3, 2, 2 ], lmax_by_orders: [ 0 , 3, 3, 2, 2, 1 ]}
BINARY: { nradmax_by_orders: [ 15, 6, 3, 2, 2, 1 ], lmax_by_orders: [ 0 , 3, 2, 1, 1, 0 ]}
TERNARY: { nradmax_by_orders: [ 15, 3, 3, 2, 1 ], lmax_by_orders: [ 0 , 2, 2, 1, 1 ], }
ALL: { nradmax_by_orders: [ 15, 3, 2, 1, 1 ], lmax_by_orders: [ 0 , 2, 2, 1, 1 ] }
#################################################################
Dataset specification section
#################################################################
data:
filename: md_fixed.pckl.gzip # force to read reference pickled dataframe from given file
aug_factor: 1e-4 # common prefactor for weights of augmented structures
reference_energy: auto
#################################################################
Fit specification section
#################################################################
fit:
loss: { kappa: 0.3, L1_coeffs: 1e-8, L2_coeffs: 1e-8}
if kappa: auto, then it will be determined from the variation of energy per atom and forces norms in train set
weighting: { type: EnergyBasedWeightingPolicy, DElow: 1.0, DEup: 10.0, DFup: 50.0, DE: 1.0, DF: 1.0, wlow: 0.75, energy: convex_hull, reftype: all,seed: 42}
optimizer: BFGS # or L-BFGS-B
maximum number of minimize iterations
maxiter: 2000
additional options for scipy.minimize
options: {maxcor: 100}
Automatically find the smallest interatomic distance in dataset and set inner cutoff for ZBL to it
repulsion: auto
ladder_step: 100
ladder_type: power_order
Early stopping
min_relative_train_loss_per_iter: 5e-5
min_relative_test_loss_per_iter: 1e-5
early_stopping_patience: 200
#################################################################
Backend specification section
#################################################################
backend:
evaluator: tensorpot
batch_size: 100
display_step: 50
The text was updated successfully, but these errors were encountered: