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config.py
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# Required PATHs settings
VIEWER_PATH = 'D:/programs/jmol/jmol.bat'
XTB_BIN = 'D:/programs/xtb-6.6.1/bin/xtb.exe'
XTB_PARAM_DIR = 'D:/programs/xtb-6.6.1/share/xtb'
XTB_OTHER_LIB_DIR = None # in case other library directory (MinGW etc.) has to be in path to run xtbscan.
# Customization of plotting
PLOT_SIZE = (8, 6)
# Constants (not necessary to edit)
FLOAT = float
ANG_TO_BOHR = 1.8897259886
XTB_LOG_FILE = 'xtblog.txt'
XTB_INPUT_FILE = 'xtbinp.txt'
XTB_ENERGY_FILE = 'energy'
XTB_GRADIENT_FILE = 'gradient'
XTB_HESSIAN_FILE = 'hessian'
XYZ_FORMAT = '{:<2s} {:>12.8f} {:>12.8f} {:>12.8f}\n'
INIT_XYZ_FILE = 'init.xyz'
OUTPUT_TRAJECTORY_FILE_SUFFIX = '_traj.xyz'
OUTPUT_CSV_FILE_SUFFIX = '.csv'
OUTPUT_FINAL_XYZ_FILE_SUFFIX = '_final.xyz'
OUTPUT_HESS_FILE_SUFFIX = '_hess.txt'
OUTPUT_THERMAL_FILE_SUFFIX = '_thermo.txt'
STOP_FILE_SUFFIX = '_stopmessage.dat'
XTB_METHOD_LIST = [
'gfn1',
'gfn2',
'gfn0',
'gfnff'
]
XTB_SOLVENT_LIST = [
'None',
'Acetone',
'Acetonitrile',
'Aniline',
'Benzaldehyde',
'Benzene',
'CH2Cl2',
'CHCl3',
'CS2',
'Dioxane',
'DMF',
'DMSO',
'Ether',
'Ethylacetate',
'Furane',
'Hexadecane',
'Hexane',
'Methanol',
'Nitromethane',
'Octanol',
'Phenol',
'Toluene',
'THF',
'Water'
]
ATOM_LIST = ['bq', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe',
'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf',
'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs',
'Mt', 'Ds', 'Rg', 'Cn']
CONVERGENCE_CRITERIA_LIST = [
'Loose',
'Normal',
'Tight',
'VeryTight'
]