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====== 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'
The text was updated successfully, but these errors were encountered:
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Sep 4, 2022
The text was updated successfully, but these errors were encountered: