HTMACat.post package

Submodules

HTMACat.post.Extract_adener module

HTMACat.post.Extract_adener_alloy module

HTMACat.post.Extract_adener_site module

HTMACat.post.Extract_cal_fre module

HTMACat.post.Extract_cal_fre.get_adspecie_dir(react='react.log')

HTMACat.post.Extract_cal_fre.get_file_name(reaction)

HTMACat.post.cal_adsE module

HTMACat.post.cal_adsE.cal_Eads(Flist, FErad, FEslab, radicals, Erad_property='radical', Facet_property='all')

HTMACat.post.cal_adsE.cal_Erad(FErad, Radical)

HTMACat.post.cal_adsE.cal_Erad_atom(FErad, Radical)

HTMACat.post.cal_adsE.cal_Eslab(FEslab, facet)

HTMACat.post.cal_adsE.cal_adE_coad(Flist, FErad, FEslab, Erad_property='radical')

Module contents