Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Update/constant file #112

Merged
merged 6 commits into from
Jan 24, 2025
Merged

Update/constant file #112

Show file tree
Hide file tree
Changes from 4 commits
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
4102ba3
New file which contains all constants used in the program
jonathan-schoeps Jan 22, 2025
8ce7aa7
updated the wrong placed import statement
jonathan-schoeps Jan 22, 2025
aa3b1c1
Added a new ordner named data containing constants.py and parameters.py
jonathan-schoeps Jan 23, 2025
cf30a11
moved the covalent radii to the parameters file and give both in angs…
jonathan-schoeps Jan 23, 2025
92b921e
move get_cov_radii, indent else after return, make tests faster
marcelmbn Jan 23, 2025
7cc2c6a
update CHANGELOG.md accordingly§
marcelmbn Jan 23, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
24 changes: 24 additions & 0 deletions src/mindlessgen/data/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,24 @@
"""
This file is used to import all the constants from the constants.py file and the parameters.py file.
"""

from mindlessgen.data.constants import (
PSE,
PSE_NUMBERS,
PSE_SYMBOLS,
BOHR2AA,
AA2BOHR,
)

from mindlessgen.data.parameters import (
MAX_ELEM,
)

__all__ = [
"PSE",
"PSE_NUMBERS",
"PSE_SYMBOLS",
"BOHR2AA",
"AA2BOHR",
"MAX_ELEM",
]
132 changes: 132 additions & 0 deletions src/mindlessgen/data/constants.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,132 @@
"""
This module contains the constans which are used in the project.
"""

PSE: dict[int, str] = {
0: "X",
1: "H",
2: "He",
3: "Li",
4: "Be",
5: "B",
6: "C",
7: "N",
8: "O",
9: "F",
10: "Ne",
11: "Na",
12: "Mg",
13: "Al",
14: "Si",
15: "P",
16: "S",
17: "Cl",
18: "Ar",
19: "K",
20: "Ca",
21: "Sc",
22: "Ti",
23: "V",
24: "Cr",
25: "Mn",
26: "Fe",
27: "Co",
28: "Ni",
29: "Cu",
30: "Zn",
31: "Ga",
32: "Ge",
33: "As",
34: "Se",
35: "Br",
36: "Kr",
37: "Rb",
38: "Sr",
39: "Y",
40: "Zr",
41: "Nb",
42: "Mo",
43: "Tc",
44: "Ru",
45: "Rh",
46: "Pd",
47: "Ag",
48: "Cd",
49: "In",
50: "Sn",
51: "Sb",
52: "Te",
53: "I",
54: "Xe",
55: "Cs",
56: "Ba",
57: "La",
58: "Ce",
59: "Pr",
60: "Nd",
61: "Pm",
62: "Sm",
63: "Eu",
64: "Gd",
65: "Tb",
66: "Dy",
67: "Ho",
68: "Er",
69: "Tm",
70: "Yb",
71: "Lu",
72: "Hf",
73: "Ta",
74: "W",
75: "Re",
76: "Os",
77: "Ir",
78: "Pt",
79: "Au",
80: "Hg",
81: "Tl",
82: "Pb",
83: "Bi",
84: "Po",
85: "At",
86: "Rn",
87: "Fr",
88: "Ra",
89: "Ac",
90: "Th",
91: "Pa",
92: "U",
93: "Np",
94: "Pu",
95: "Am",
96: "Cm",
97: "Bk",
98: "Cf",
99: "Es",
100: "Fm",
101: "Md",
102: "No",
103: "Lr",
104: "Rf",
105: "Db",
106: "Sg",
107: "Bh",
108: "Hs",
109: "Mt",
110: "Ds",
111: "Rg",
112: "Cn",
113: "Nh",
114: "Fl",
115: "Mc",
116: "Lv",
117: "Ts",
118: "Og",
}
PSE_NUMBERS: dict[str, int] = {k.lower(): v for v, k in PSE.items()}
PSE_SYMBOLS: dict[int, str] = {v: k.lower() for v, k in PSE.items()}

BOHR2AA = (
0.529177210544 # taken from https://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0
)
AA2BOHR = 1 / BOHR2AA
223 changes: 223 additions & 0 deletions src/mindlessgen/data/parameters.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,223 @@
"""
This module contains the parameters for the mindlessgen package.
"""

MAX_ELEM = 86

COV_RADII_PYYKKO = [
0.32,
0.46, # H, He
1.20,
0.94,
0.77,
0.75,
0.71,
0.63,
0.64,
0.67, # Li-Ne
1.40,
1.25,
1.13,
1.04,
1.10,
1.02,
0.99,
0.96, # Na-Ar
1.76,
1.54, # K, Ca
1.33,
1.22,
1.21,
1.10,
1.07, # Sc-
1.04,
1.00,
0.99,
1.01,
1.09, # -Zn
1.12,
1.09,
1.15,
1.10,
1.14,
1.17, # Ga-Kr
1.89,
1.67, # Rb, Sr
1.47,
1.39,
1.32,
1.24,
1.15, # Y-
1.13,
1.13,
1.08,
1.15,
1.23, # -Cd
1.28,
1.26,
1.26,
1.23,
1.32,
1.31, # In-Xe
2.09,
1.76, # Cs, Ba
1.62,
1.47,
1.58,
1.57,
1.56,
1.55,
1.51, # La-Eu
1.52,
1.51,
1.50,
1.49,
1.49,
1.48,
1.53, # Gd-Yb
1.46,
1.37,
1.31,
1.23,
1.18, # Lu-
1.16,
1.11,
1.12,
1.13,
1.32, # -Hg
1.30,
1.30,
1.36,
1.31,
1.38,
1.42, # Tl-Rn
2.01,
1.81, # Fr, Ra
1.67,
1.58,
1.52,
1.53,
1.54,
1.55,
1.49, # Ac-Am
1.49,
1.51,
1.51,
1.48,
1.50,
1.56,
1.58, # Cm-No
1.45,
1.41,
1.34,
1.29,
1.27, # Lr-
1.21,
1.16,
1.15,
1.09,
1.22, # -Cn
1.36,
1.43,
1.46,
1.58,
1.48,
1.57, # Nh-Og
]

COV_RADII_MLMGEN = [
0.42666663,
0.6133333,
1.59999996,
1.25333325,
1.02666658,
0.99999994,
0.94666658,
0.83999994,
0.85333326,
0.8933333,
1.86666651,
1.66666656,
1.50666656,
1.38666653,
1.4666666,
1.35999989,
1.31999993,
1.27999989,
2.3466665,
2.05333315,
1.77333328,
1.6266666,
1.61333328,
1.4666666,
1.42666664,
1.38666653,
1.33333325,
1.31999993,
1.34666657,
1.45333329,
1.49333325,
1.45333329,
1.53333321,
1.4666666,
1.51999988,
1.55999984,
2.51999982,
2.22666647,
1.95999991,
1.8533332,
1.75999996,
1.65333324,
1.53333321,
1.50666656,
1.50666656,
1.43999997,
1.53333321,
1.63999992,
1.70666652,
1.67999988,
1.67999988,
1.63999992,
1.75999996,
1.74666648,
2.78666637,
2.3466665,
2.15999987,
1.95999991,
2.10666659,
2.09333327,
2.07999979,
2.06666647,
2.01333319,
2.02666651,
2.01333319,
1.99999987,
1.98666655,
1.98666655,
1.97333324,
2.03999983,
1.94666659,
1.82666656,
1.74666648,
1.63999992,
1.57333316,
1.54666652,
1.47999992,
1.49333325,
1.50666656,
1.75999996,
1.73333316,
1.73333316,
1.81333324,
1.74666648,
1.83999988,
1.89333316,
2.67999982,
2.41333311,
2.22666647,
2.10666659,
2.02666651,
2.03999983,
2.05333315,
2.06666647,
]
Loading
Loading