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Update tests and examples with explicit SparsePoints location
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max-veit committed Mar 23, 2021
1 parent 7eede1a commit ac8002c
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Showing 3 changed files with 6 additions and 3 deletions.
3 changes: 2 additions & 1 deletion examples/MLIP_example.ipynb
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"import json\n",
"\n",
"from rascal.representations import SphericalInvariants\n",
"from rascal.models import Kernel, SparsePoints, train_gap_model\n",
"from rascal.models import Kernel, train_gap_model\n",
"from rascal.models.sparse_points import SparsePoints\n",
"from rascal.models.IP_ase_interface import ASEMLCalculator\n",
"from rascal.neighbourlist import AtomsList\n",
"from rascal.utils import from_dict, to_dict, CURFilter, dump_obj, load_obj, get_score, print_score"
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3 changes: 2 additions & 1 deletion examples/Spherical_invariants_and_database_exploration.ipynb
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"from tqdm.notebook import tqdm\n",
"\n",
"from rascal.representations import SphericalInvariants\n",
"from rascal.models import Kernel, KRR, train_gap_model, SparsePoints\n",
"from rascal.models import Kernel, KRR, train_gap_model\n",
"from rascal.models.sparse_points import SparsePoints\n",
"from rascal.utils import from_dict, to_dict, CURFilter, FPSFilter, get_score, print_score"
]
},
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3 changes: 2 additions & 1 deletion tests/python/python_representation_calculator_test.py
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SphericalInvariants,
)
from rascal.utils import from_dict, to_dict, FPSFilter
from rascal.models import Kernel, SparsePoints
from rascal.models import Kernel
from rascal.models.sparse_points import SparsePoints
from test_utils import load_json_frame, BoxList, Box, dot
import unittest
import numpy as np
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