def test__from_string(): """ test geom.from_string """ assert geom.almost_equal(geom.from_string(geom.string(C2H2CLF_GEO)), C2H2CLF_GEO)
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)