yu-mcal 0.1.0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (16) hide show
  1. mcal/__init__.py +1 -0
  2. mcal/calculations/__init__.py +0 -0
  3. mcal/calculations/hopping_mobility_model.py +391 -0
  4. mcal/calculations/rcal.py +408 -0
  5. mcal/calculations/tcal.py +1123 -0
  6. mcal/constants/element_properties.csv +121 -0
  7. mcal/mcal.py +838 -0
  8. mcal/utils/__init__.py +0 -0
  9. mcal/utils/cif_reader.py +645 -0
  10. mcal/utils/gaus_log_reader.py +91 -0
  11. mcal/utils/gjf_maker.py +267 -0
  12. yu_mcal-0.1.0.dist-info/METADATA +257 -0
  13. yu_mcal-0.1.0.dist-info/RECORD +16 -0
  14. yu_mcal-0.1.0.dist-info/WHEEL +4 -0
  15. yu_mcal-0.1.0.dist-info/entry_points.txt +2 -0
  16. yu_mcal-0.1.0.dist-info/licenses/LICENSE +21 -0
mcal/constants/element_properties.csv ADDED
@@ -0,0 +1,121 @@
1
+ number,symbol,name,period,group,weight,vdw_radius,covalent_radius
2
+ 0,X,Dummy,0,0,0,0,0
3
+ 1,H,Hydrogen,1,1,1.008,1.2,0.31
4
+ 1,D,Deuterium,1,1,2.014,1.2,0.31
5
+ 2,He,Helium,1,18,4.0026,1.43,0.28
6
+ 3,Li,Lithium,2,1,6.94,2.12,1.28
7
+ 4,Be,Beryllium,2,2,9.0122,1.98,0.96
8
+ 5,B,Boron,2,13,10.81,1.91,0.84
9
+ 6,C,Carbon,2,14,12.011,1.77,0.76
10
+ 7,N,Nitrogen,2,15,14.007,1.66,0.71
11
+ 8,O,Oxygen,2,16,15.999,1.5,0.66
12
+ 9,F,Fluorine,2,17,18.998,1.46,0.57
13
+ 10,Ne,Neon,2,18,20.18,1.58,0.58
14
+ 11,Na,Sodium,3,1,22.99,2.5,1.66
15
+ 12,Mg,Magnesium,3,2,24.305,2.51,1.41
16
+ 13,Al,Aluminum,3,13,26.982,2.25,1.21
17
+ 14,Si,Silicon,3,14,28.085,2.19,1.11
18
+ 15,P,Phosphorus,3,15,30.974,1.9,1.07
19
+ 16,S,Sulfur,3,16,32.06,1.89,1.05
20
+ 17,Cl,Cholorine,3,17,35.45,1.82,1.02
21
+ 18,Ar,Argon,3,18,39.95,1.83,1.06
22
+ 19,K,Potassium,4,1,39.098,2.73,2.03
23
+ 20,Ca,Calcium,4,2,40.078,2.62,1.76
24
+ 21,Sc,Scandium,4,3,44.956,2.58,1.7
25
+ 22,Ti,Titanium,4,4,47.867,2.46,1.6
26
+ 23,V,Vanadium,4,5,50.942,2.42,1.53
27
+ 24,Cr,Chromium,4,6,51.996,2.45,1.39
28
+ 25,Mn,Manganese,4,7,54.938,2.45,1.61
29
+ 26,Fe,Iron,4,8,55.845,2.44,1.52
30
+ 27,Co,Cobalt,4,9,58.933,2.4,1.5
31
+ 28,Ni,Nickel,4,10,58.693,2.4,1.24
32
+ 29,Cu,Copper,4,11,63.546,2.38,1.32
33
+ 30,Zn,Zinc,4,12,65.38,2.39,1.22
34
+ 31,Ga,Gallium,4,13,69.723,2.32,1.22
35
+ 32,Ge,Germanium,4,14,72.63,2.29,1.2
36
+ 33,As,Arsenic,4,15,74.922,1.88,1.19
37
+ 34,Se,Selenium,4,16,78.971,1.82,1.2
38
+ 35,Br,Bromine,4,17,79.904,1.86,1.2
39
+ 36,Kr,Krypton,4,18,83.798,2.25,1.16
40
+ 37,Rb,Rubidium,5,1,85.468,3.21,2.2
41
+ 38,Sr,Strontium,5,2,87.62,2.84,1.95
42
+ 39,Y,Yttrium,5,3,88.906,2.75,1.9
43
+ 40,Zr,Zirconium,5,4,91.224,2.52,1.75
44
+ 41,Nb,Niobium,5,5,92.906,2.56,1.64
45
+ 42,Mo,Molybdenum,5,6,95.95,2.45,1.54
46
+ 43,Tc,Technetium,5,7,,2.44,1.47
47
+ 44,Ru,Ruthenium,5,8,101.07,2.46,1.46
48
+ 45,Rh,Rhodium,5,9,102.91,2.44,1.42
49
+ 46,Pd,Palladium,5,10,106.42,2.15,1.39
50
+ 47,Ag,Silver,5,11,107.87,2.53,1.45
51
+ 48,Cd,Cadmium,5,12,112.41,2.49,1.44
52
+ 49,In,Indium,5,13,114.82,2.43,1.42
53
+ 50,Sn,Tin,5,14,118.71,2.42,1.39
54
+ 51,Sb,Antimony,5,15,121.76,2.47,1.39
55
+ 52,Te,Tellurium,5,16,127.6,1.99,1.38
56
+ 53,I,Iodine,5,17,126.9,2.04,1.39
57
+ 54,Xe,Xenon,5,18,131.29,2.06,1.4
58
+ 55,Cs,Cesium,6,1,132.91,3.48,2.44
59
+ 56,Ba,Barium,6,2,137.33,3.03,2.15
60
+ 57,La,Lanthanum,6,3,138.91,2.98,2.07
61
+ 58,Ce,Cerium,6,3,140.12,2.88,2.04
62
+ 59,Pr,Praseodymium,6,3,140.91,,2.03
63
+ 60,Nd,Neodymium,6,3,144.24,2.92,2.01
64
+ 61,Pm,Promethium,6,3,,2.95,1.99
65
+ 62,Sm,Samarium,6,3,150.36,2.9,1.98
66
+ 63,Eu,Europium,6,3,151.96,2.87,1.98
67
+ 64,Gd,Gadolinium,6,3,157.25,2.83,1.96
68
+ 65,Tb,Terbium,6,3,158.93,2.79,1.94
69
+ 66,Dy,Dysprosium,6,3,162.5,2.87,1.92
70
+ 67,Ho,Holmium,6,3,164.93,2.81,1.92
71
+ 68,Er,Erbium,6,3,167.26,2.83,1.89
72
+ 69,Tm,Thulium,6,3,168.93,2.79,1.9
73
+ 70,Yb,Ytterbium,6,3,173.05,2.8,1.87
74
+ 71,Lu,Lutetium,6,3,174.97,2.74,1.87
75
+ 72,Hf,Hafnium,6,4,178.49,2.63,1.75
76
+ 73,Ta,Tantalum,6,5,180.95,2.53,1.7
77
+ 74,W,Tungsten,6,6,183.84,2.57,1.62
78
+ 75,Re,Rhenium,6,7,186.21,2.49,1.51
79
+ 76,Os,Osmium,6,8,190.23,2.48,1.44
80
+ 77,Ir,Iridium,6,9,192.22,2.41,1.41
81
+ 78,Pt,Platinum,6,10,195.08,2.29,1.36
82
+ 79,Au,Gold,6,11,196.97,2.32,1.36
83
+ 80,Hg,Mercury,6,12,200.59,2.45,1.32
84
+ 81,Tl,Thallium,6,13,204.38,2.47,1.45
85
+ 82,Pb,Lead,6,14,207.2,2.6,1.46
86
+ 83,Bi,Bismuth,6,15,208.98,2.54,1.48
87
+ 84,Po,Polonium,6,16,,,1.4
88
+ 85,At,Astatine,6,17,,,1.5
89
+ 86,Rn,Radon,6,18,,,1.5
90
+ 87,Fr,Francium,7,1,,,2.6
91
+ 88,Ra,Radium,7,2,,,2.21
92
+ 89,Ac,Actinium,7,3,,2.8,2.15
93
+ 90,Th,Thorium,7,3,232.04,2.93,2.06
94
+ 91,Pa,Protactinium,7,3,231.04,2.88,2
95
+ 92,U,Uranium,7,3,238.03,2.71,1.96
96
+ 93,Np,Neptunium,7,3,,2.82,1.9
97
+ 94,Pu,Plutonium,7,3,,2.81,1.87
98
+ 95,Am,Americium,7,3,,2.83,1.8
99
+ 96,Cm,Curium,7,3,,3.05,1.69
100
+ 97,Bk,Berkelium,7,3,,3.4,
101
+ 98,Cf,Californium,7,3,,3.05,
102
+ 99,Es,Einsteinium,7,3,,2.7,
103
+ 100,Fm,Fermium,7,3,,,
104
+ 101,Md,Mendelevium,7,3,,,
105
+ 102,No,Nobelium,7,3,,,
106
+ 103,Lr,Lawrencium,7,3,,,
107
+ 104,Rf,Rutherfordium,7,4,,,
108
+ 105,Db,Dubnium,7,5,,,
109
+ 106,Sg,Seaborgium,7,6,,,
110
+ 107,Bh,Bohrium,7,7,,,
111
+ 108,Hs,Hassium,7,8,,,
112
+ 109,Mt,Meitnerium,7,9,,,
113
+ 110,Ds,Darmstadtium,7,10,,,
114
+ 111,Rg,Roentgenium,7,11,,,
115
+ 112,Cn,Copernicium,7,12,,,
116
+ 113,Nh,Nihonium,7,13,,,
117
+ 114,Fl,Flerovium,7,14,,,
118
+ 115,Mc,Moscovium,7,15,,,
119
+ 116,Lv,Livermorium,7,16,,,
120
+ 117,Ts,Tennessine,7,17,,,
121
+ 118,Og,Oganesson,7,18,,,