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Add header info
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blokhin committed Jul 27, 2018
1 parent 3d73374 commit 9015dc0
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5 changes: 5 additions & 0 deletions mpds_ml_labs/app.py
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from prediction_ranges import TOL_QUALITY


__author__ = 'Evgeny Blokhin <eb@tilde.pro>'
__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
__license__ = 'LGPL-2.1+'


app_labs = Blueprint('app_labs', __name__)
static_path = os.path.realpath(os.path.join(os.path.dirname(__file__), '../webassets'))
active_ml_models = {}
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5 changes: 5 additions & 0 deletions mpds_ml_labs/cif_utils.py
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from ase.geometry import cell_to_cellpar


__author__ = 'Evgeny Blokhin <eb@tilde.pro>'
__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
__license__ = 'LGPL-2.1+'


def cif_to_ase(cif_string):
"""
Naive pycodcif usage
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5 changes: 5 additions & 0 deletions mpds_ml_labs/prediction.py
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from sklearn.metrics import mean_absolute_error, r2_score, confusion_matrix


__author__ = 'Evgeny Blokhin <eb@tilde.pro>'
__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
__license__ = 'LGPL-2.1+'


prop_models = {
'w': {
'name': 'energy gap',
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5 changes: 5 additions & 0 deletions mpds_ml_labs/similar_els.py
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from common import API_KEY, ELS_ENDPOINT


__author__ = 'Evgeny Blokhin <eb@tilde.pro>'
__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
__license__ = 'LGPL-2.1+'


network = httplib2.Http()

norm = {
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5 changes: 5 additions & 0 deletions mpds_ml_labs/struct_utils.py
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import spglib


__author__ = 'Evgeny Blokhin <eb@tilde.pro>'
__copyright__ = 'Copyright (c) 2018, Evgeny Blokhin, Tilde Materials Informatics'
__license__ = 'LGPL-2.1+'


def detect_format(string):
"""
Detect CIF or POSCAR
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