Commit 4ee34664 authored by Luigi's avatar Luigi
Browse files

Fix paths

parent 1a629640
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......@@ -138,7 +138,7 @@ class PredictABX3(object):
"""
cations = self.cations
chi_dict = {}
with open('./electronegativities.csv') as f:
with open('./data/perovskites_tolerance_factor/electronegativities.csv') as f:
for line in f:
line = line.split(',')
if line[0] in cations:
......@@ -447,7 +447,7 @@ class PredictABX3(object):
"""
f_clf = 'save_clf.p'
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]
X, y = df['tau'].values.reshape(-1, 1), df['exp_label'].values
clf = CalibratedClassifierCV(cv=3)
......@@ -713,7 +713,7 @@ class PredictAABBXX6(object):
"""
cations = self.cations
chi_dict = {}
with open('electronegativities.csv') as f:
with open('data/perovskites_tolerance_factor/electronegativities.csv') as f:
for line in f:
line = line.split(',')
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
import pandas as pd
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',
'Coord. #': 'coord',
......
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