New: AutoChem module with rate data structures

[avcopan]

Example usage:

import numpy

import autochem

units = {"energy": "cal"}
chem_str = """
C2H4+OH=PC2H4OH          2.560E+36    -7.752     6946   ! Arrhenius parameters at 1 atm
    PLOG /   1.000E-02   1.740E+43   -10.460     7699 /
    PLOG /   2.500E-02   3.250E+37    -8.629     5215 /
    PLOG /   1.000E-01   1.840E+35    -7.750     4909 /
    PLOG /   1.000E+00   2.560E+36    -7.752     6946 /
    PLOG /   1.000E+01   3.700E+33    -6.573     7606 /
    PLOG /   1.000E+02   1.120E+26    -4.101     5757 /
"""

k = autochem.rate.from_chemkin_string(chem_str)
k
# > output: Rate(reactants=['C2H4', 'OH'], products=['PC2H4OH'], reversible=True, rate_constant=PlogRateConstant(order=2, efficiencies={}, As=[1.74e+43, 3.25e+37, 1.84e+35, 2.56e+36, 3.7e+33, 1.12e+26], bs=[-10.46, -8.629, -7.75, -7.752, -6.573, -4.101], Es=[7699.0, 5215.0, 4909.0, 6946.0, 7606.0, 5757.0], ps=[0.01, 0.025, 0.1, 1.0, 10.0, 100.0], type='plog'))

k(t=700, p=1)
# > output: 1529130373819.0667

print(k(t=[700, 800], p=[0.1, 1, 10]))
# > output: [[[4.81592679e+11 1.52913037e+12 3.10970870e+12]]
#            [[2.65962744e+11 1.01383055e+12 2.56076789e+12]]]

T = numpy.linspace(400, 1250, 500)
P = 1
autochem.util.plot.arrhenius_plot(T, k(T, P), y_unit=k.unit)
# > output: