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mpds_ml_labs/app.py

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from prediction_ranges import TOL_QUALITY
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__author__ = 'Evgeny Blokhin <[email protected]>'
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__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
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__license__ = 'LGPL-2.1+'
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app_labs = Blueprint('app_labs', __name__)
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static_path = os.path.realpath(os.path.join(os.path.dirname(__file__), '../webassets'))
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active_ml_models = {}

mpds_ml_labs/cif_utils.py

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from ase.geometry import cell_to_cellpar
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__author__ = 'Evgeny Blokhin <[email protected]>'
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__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
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__license__ = 'LGPL-2.1+'
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def cif_to_ase(cif_string):
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"""
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Naive pycodcif usage

mpds_ml_labs/prediction.py

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from sklearn.metrics import mean_absolute_error, r2_score, confusion_matrix
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__author__ = 'Evgeny Blokhin <[email protected]>'
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__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
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__license__ = 'LGPL-2.1+'
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prop_models = {
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'w': {
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'name': 'energy gap',

mpds_ml_labs/similar_els.py

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from common import API_KEY, ELS_ENDPOINT
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__author__ = 'Evgeny Blokhin <[email protected]>'
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__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
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__license__ = 'LGPL-2.1+'
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network = httplib2.Http()
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norm = {

mpds_ml_labs/struct_utils.py

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import spglib
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__author__ = 'Evgeny Blokhin <[email protected]>'
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__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
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__license__ = 'LGPL-2.1+'
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def detect_format(string):
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"""
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Detect CIF or POSCAR

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