Пример #1
0
def test__from_string():
    """ test geom.from_string
    """
    assert geom.almost_equal(geom.from_string(geom.string(C2H2CLF_GEO)),
                             C2H2CLF_GEO)
Пример #2
0
import routines.pf.thermo as thermo
from autofile import io_ as io
from automol import geom

geostr = io.read_file('geom.xyz')
geo = geom.from_string(geostr)
zma = geom.zmatrix(geo, [[1, 5], [5, 6]])
frm_key = [5, 6]
brk_key = [1, 5]
rxnclass = 'h_abstraction'

thermo.heatform.get_cbhzed_ts(zma, rxnclass, frm_key, brk_key)