| calorine/__init__.py |
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| calorine/calculators/_dftd3.py |
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| calorine/calculators/cpunep.py |
CPUNEP.__init__ |
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| calorine/calculators/cpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/calculators/gpunep.py |
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| calorine/gpumd/_header.py |
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read_thermo |
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| calorine/gpumd/io.py |
read_dipole |
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| calorine/gpumd/io.py |
read_polarizability |
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| calorine/gpumd/io.py |
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| calorine/nep/__init__.py |
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| calorine/nep/io.py |
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| calorine/nep/io.py |
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| calorine/nep/io.py |
read_structures |
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| calorine/nep/io.py |
get_parity_data |
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| calorine/nep/model.py |
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0 |
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| calorine/nep/model.py |
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0 |
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| calorine/nep/model.py |
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|
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| calorine/nep/model.py |
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| calorine/nep/model.py |
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| calorine/nep/model.py |
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| calorine/nep/model.py |
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| calorine/nep/model.py |
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| calorine/nep/model.py |
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|
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0 |
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0 |
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100% |
| calorine/nep/model.py |
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|
100% |
15 |
0 |
0 |
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0 |
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| calorine/nep/model.py |
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|
100% |
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0 |
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100% |
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0 |
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100% |
| calorine/nep/model.py |
_sort_ann_parameters |
|
100% |
50 |
0 |
0 |
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100% |
20 |
0 |
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100% |
| calorine/nep/model.py |
_adaptive_sigma |
|
100% |
1 |
0 |
0 |
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100% |
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0 |
|
100% |
| calorine/nep/model.py |
_format_header_float |
|
100% |
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0 |
0 |
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100% |
0 |
0 |
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| calorine/nep/model.py |
_restart_leaves |
|
100% |
38 |
0 |
0 |
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100% |
40 |
0 |
|
100% |
| calorine/nep/model.py |
_parameter_component |
|
100% |
4 |
0 |
0 |
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100% |
2 |
0 |
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100% |
| calorine/nep/model.py |
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|
100% |
2 |
0 |
0 |
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100% |
0 |
0 |
|
100% |
| calorine/nep/model.py |
_append_filled |
|
100% |
3 |
0 |
0 |
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100% |
0 |
0 |
|
100% |
| calorine/nep/model.py |
_leaf_get |
|
100% |
1 |
0 |
0 |
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100% |
0 |
0 |
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| calorine/tools/structures.py |
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0 |
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| calorine/tools/structures.py |
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