Fix paths

perovskites_tolerance_factor/PredictPerovskites.py

@@ -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:

perovskites_tolerance_factor/electronegativities.csv

-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

perovskites_tolerance_factor/make_radii_dict.py

@@ -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',