Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit 4ee34664 authored by Luigi's avatar Luigi

Fix paths

parent 1a629640
This source diff could not be displayed because it is too large. You can view the blob instead.
...@@ -138,7 +138,7 @@ class PredictABX3(object): ...@@ -138,7 +138,7 @@ class PredictABX3(object):
""" """
cations = self.cations cations = self.cations
chi_dict = {} chi_dict = {}
with open('./electronegativities.csv') as f: with open('./data/perovskites_tolerance_factor/electronegativities.csv') as f:
for line in f: for line in f:
line = line.split(',') line = line.split(',')
if line[0] in cations: if line[0] in cations:
...@@ -447,7 +447,7 @@ class PredictABX3(object): ...@@ -447,7 +447,7 @@ class PredictABX3(object):
""" """
f_clf = 'save_clf.p' f_clf = 'save_clf.p'
if not os.path.exists(f_clf): if not os.path.exists(f_clf):
df = pd.read_csv('TableS1.csv') df = pd.read_csv('data/perovskites_tolerance_factor/TableS1.csv')
df['tau'] = [PredictABX3(ABX3).tau for ABX3 in df.ABX3.values] df['tau'] = [PredictABX3(ABX3).tau for ABX3 in df.ABX3.values]
X, y = df['tau'].values.reshape(-1, 1), df['exp_label'].values X, y = df['tau'].values.reshape(-1, 1), df['exp_label'].values
clf = CalibratedClassifierCV(cv=3) clf = CalibratedClassifierCV(cv=3)
...@@ -713,7 +713,7 @@ class PredictAABBXX6(object): ...@@ -713,7 +713,7 @@ class PredictAABBXX6(object):
""" """
cations = self.cations cations = self.cations
chi_dict = {} chi_dict = {}
with open('electronegativities.csv') as f: with open('data/perovskites_tolerance_factor/electronegativities.csv') as f:
for line in f: for line in f:
line = line.split(',') line = line.split(',')
if line[0] in cations: if line[0] in cations:
......
H,2.2
He,0
Li,0.98
Be,1.57
B,2.04
C,2.55
N,3.04
O,3.44
F,3.98
Ne,0
Na,0.93
Mg,1.31
Al,1.61
Si,1.9
P,2.19
S,2.58
Cl,3.16
Ar,0
K,0.82
Ca,1
Sc,1.36
Ti,1.54
V,1.63
Cr,1.66
Mn,1.55
Fe,1.83
Co,1.88
Ni,1.91
Cu,1.9
Zn,1.65
Ga,1.81
Ge,2.01
As,2.18
Se,2.55
Br,2.96
Kr,3
Rb,0.82
Sr,0.95
Y,1.22
Zr,1.33
Nb,1.6
Mo,2.16
Tc,1.9
Ru,2.2
Rh,2.28
Pd,2.2
Ag,1.93
Cd,1.69
In,1.78
Sn,1.96
Sb,2.05
Te,2.1
I,2.66
Xe,2.6
Cs,0.79
Ba,0.89
La,1.1
Ce,1.12
Pr,1.13
Nd,1.14
Pm,1.13
Sm,1.17
Eu,1.2
Gd,1.2
Tb,1.1
Dy,1.22
Ho,1.23
Er,1.24
Tm,1.25
Yb,1.1
Lu,1.27
Hf,1.3
Ta,1.5
W,2.36
Re,1.9
Os,2.2
Ir,2.2
Pt,2.28
Au,2.54
Hg,2
Tl,1.62
Pb,2.33
Bi,2.02
Po,2
At,2.2
Rn,0
Fr,0.7
Ra,0.9
Ac,1.1
Th,1.3
Pa,1.5
U,1.38
Np,1.36
Pu,1.28
Am,1.3
Cm,1.3
Bk,1.3
Cf,1.3
Es,1.3
Fm,1.3
Md,1.3
No,1.3
Lr,1.3
Rf,nan
Db,nan
Sg,nan
Bh,nan
Hs,nan
Mt,nan
...@@ -2,7 +2,7 @@ import numpy as np ...@@ -2,7 +2,7 @@ import numpy as np
import pandas as pd import pandas as pd
import json import json
df = pd.read_csv('./perovskites_tolerance_factor/Shannon_Effective_Ionic_Radii.csv') df = pd.read_csv('./data/perovskites_tolerance_factor/Shannon_Effective_Ionic_Radii.csv')
df = df.rename(columns = {'OX. State': 'ox', df = df.rename(columns = {'OX. State': 'ox',
'Coord. #': 'coord', 'Coord. #': 'coord',
......
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