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unhashable type: 'list' #84

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devils-gal opened this issue Dec 30, 2024 · 0 comments
Open

unhashable type: 'list' #84

devils-gal opened this issue Dec 30, 2024 · 0 comments

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@devils-gal
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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

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