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AttributeError: 'GroupedStandardScaler' object has no attribute 'threshold' #16

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eftalgezer opened this issue Sep 4, 2022 · 0 comments

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eftalgezer commented Sep 4, 2022

====== Iteration 0 ======

Running SCF calculations ...
-----------------------------

converged SCF energy = -76.3545540706806
converged SCF energy = -76.3508207847106
converged SCF energy = -76.3557077643318
converged SCF energy = -76.3568243207759
converged SCF energy = -76.3739444533523
converged SCF energy = -76.369504751822
converged SCF energy = -76.3694359857327
converged SCF energy = -76.349633331995
converged SCF energy = -76.3557216068751
converged SCF energy = -76.3662805538731

Projecting onto basis ...
-----------------------------

workdir/0/pyscf.chkpt
workdir/1/pyscf.chkpt
workdir/2/pyscf.chkpt
workdir/3/pyscf.chkpt
workdir/4/pyscf.chkpt
workdir/5/pyscf.chkpt
workdir/6/pyscf.chkpt
workdir/7/pyscf.chkpt
workdir/8/pyscf.chkpt
workdir/9/pyscf.chkpt
10 systems found, adding 97a66c91908d8f76f249705362d9e536
10 systems found, adding energy
10 systems found, adding energy

Baseline accuracy
-----------------------------

{'mae': 0.05993, 'max': 0.09156, 'mean deviation': 0.0, 'rmse': 0.06635}

Fitting initial ML model ...
-----------------------------

Using symmetrizer  trace
Traceback (most recent call last):
  File "/home/egezer/.local/bin/neuralxc", line 7, in <module>
    exec(compile(f.read(), __file__, 'exec'))
  File "/home/egezer/neuralxc/bin/neuralxc", line 240, in <module>
    func(**args_dict)
  File "/home/egezer/neuralxc/neuralxc/drivers/model.py", line 216, in sc_driver
    statistics_fit = fit_driver(preprocessor='pre.json',
  File "/home/egezer/neuralxc/neuralxc/drivers/model.py", line 358, in fit_driver
    grid_cv = get_grid_cv(hdf5, pre, inputfile, spec_agnostic=pre['preprocessor'].get('spec_agnostic', False))
  File "/home/egezer/neuralxc/neuralxc/ml/utils.py", line 301, in get_grid_cv
    hyper = to_full_hyperparameters(hyper, pipeline.get_params())
  File "/home/egezer/.local/lib/python3.10/site-packages/sklearn/pipeline.py", line 167, in get_params
    return self._get_params("steps", deep=deep)
  File "/home/egezer/.local/lib/python3.10/site-packages/sklearn/utils/metaestimators.py", line 50, in _get_params
    for key, value in estimator.get_params(deep=True).items():
  File "/home/egezer/.local/lib/python3.10/site-packages/sklearn/base.py", line 211, in get_params
    value = getattr(self, key)
  File "/home/egezer/.local/lib/python3.10/site-packages/torch/nn/modules/module.py", line 1207, in __getattr__
    raise AttributeError("'{}' object has no attribute '{}'".format(
AttributeError: 'GroupedStandardScaler' object has no attribute 'threshold'

eftalgezer added a commit to eftalgezer/neuralxc that referenced this issue Sep 4, 2022
self.threshold = threshold forgotton in GroupedStandardScaler, fixes semodi/issues/16
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