diff --git a/db/Gamess-us.db b/db/Gamess-us.db index 41c1185..fe60097 100644 Binary files a/db/Gamess-us.db and b/db/Gamess-us.db differ diff --git a/src/EMSL_utility.py b/src/EMSL_utility.py index ab06401..4d8289a 100755 --- a/src/EMSL_utility.py +++ b/src/EMSL_utility.py @@ -129,13 +129,20 @@ class EMSL_dump: raise Exception("WARNING not DATA") else: data = data.replace("PHOSPHOROUS", "PHOSPHORUS") - data = data[b + 5:e].split('\n\n') + data = data.replace("D+", "E+") + data = data.replace("D-", "E-") + + data = data[b + 5:e-1].split('\n\n') for (elt, data_elt) in zip(elts, data): elt_long_th = dict_ele[elt.lower()] elt_long_exp = data_elt.split()[0].lower() + if "$" in data_elt: + print "Eror", + raise Exception("WARNING not bad split") + if elt_long_th == elt_long_exp: d.append((name, des, elt, data_elt.strip())) else: