René's URL Explorer Experiment

{"@context":"https://schema.org","@type":"DiscussionForumPosting","headline":"unhashable type: 'list'","articleBody":"HI,im trying to run input.yaml file through pacemaker but im getting this error. I dont know how to use it.  \r\ncutoff: 7.0 # cutoff for neighbour list construction\r\nseed: 42  # random seed\r\n\r\n#################################################################\r\n## Metadata section\r\n#################################################################\r\nmetadata:\r\n  origin: \"Automatically generated input\"\r\n\r\n#################################################################\r\n## Potential definition section\r\n#################################################################\r\npotential:\r\n  deltaSplineBins: 0.001\r\n  elements: ['S', 'S', 'W', 'W']\r\n\r\n  embeddings:\r\n    ALL: {\r\n      npot: 'FinnisSinclairShiftedScaled',\r\n      fs_parameters: [ 1, 1, 1, 0.5 ],\r\n      ndensity: 2,\r\n    }\r\n\r\n  bonds:\r\n    ALL: {\r\n      radbase: SBessel,\r\n      radparameters: [ 5.25 ],\r\n      rcut: 7.0,\r\n      dcut: 0.01,\r\n      NameOfCutoffFunction: cos,\r\n    }\r\n\r\n  functions:\r\n    number_of_functions_per_element: 700\r\n    UNARY:   { nradmax_by_orders: [ 15, 6, 4, 3, 2, 2 ], lmax_by_orders: [ 0 , 3, 3, 2, 2, 1 ]}\r\n    BINARY:  { nradmax_by_orders: [ 15, 6, 3, 2, 2, 1 ], lmax_by_orders: [ 0 , 3, 2, 1, 1, 0 ]}\r\n    TERNARY: { nradmax_by_orders: [ 15, 3, 3, 2, 1 ],    lmax_by_orders: [ 0 , 2, 2, 1, 1 ], }\r\n    ALL:     { nradmax_by_orders: [ 15, 3, 2, 1, 1 ],    lmax_by_orders: [ 0 , 2, 2, 1, 1 ] }\r\n\r\n\r\n#################################################################\r\n## Dataset specification section\r\n#################################################################\r\ndata:\r\n  filename: md_fixed.pckl.gzip       # force to read reference pickled dataframe from given file\r\n  \r\n  #  aug_factor: 1e-4 # common prefactor for weights of augmented structures\r\n  # reference_energy: auto\r\n\r\n#################################################################\r\n## Fit specification section\r\n#################################################################\r\nfit:\r\n  loss: { kappa: 0.3, L1_coeffs: 1e-8,  L2_coeffs: 1e-8}\r\n  # if kappa: auto, then it will be determined from the variation of energy per atom and forces norms in train set\r\n\r\n  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}\r\n\r\n  optimizer: BFGS # or L-BFGS-B\r\n\r\n  ## maximum number of minimize iterations\r\n  maxiter: 2000\r\n\r\n  ## additional options for scipy.minimize\r\n  #  options: {maxcor: 100}\r\n\r\n  ## Automatically find the smallest interatomic distance in dataset  and set inner cutoff for ZBL to it\r\n  repulsion: auto\r\n\r\n  #  ladder_step: 100\r\n  #  ladder_type: power_order\r\n\r\n  # Early stopping\r\n  # min_relative_train_loss_per_iter: 5e-5\r\n  # min_relative_test_loss_per_iter: 1e-5\r\n  # early_stopping_patience: 200\r\n\r\n#################################################################\r\n## Backend specification section\r\n#################################################################\r\nbackend:\r\n  evaluator: tensorpot\r\n  batch_size: 100\r\n  display_step: 50\r\n\r\n","author":{"url":"https://github.com/Snehal-V2","@type":"Person","name":"Snehal-V2"},"datePublished":"2024-12-30T11:52:58.000Z","interactionStatistic":{"@type":"InteractionCounter","interactionType":"https://schema.org/CommentAction","userInteractionCount":2},"url":"https://github.com/84/python-ace/issues/84"}