LCPQ/EMSL_Basis_Set_Exchange_Local
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New db working

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Thomas Applencourt 2015-01-09 16:32:40 +01:00
parent cf1e3768d7
commit 80c69ae88a
2 changed files with 8 additions and 1 deletions
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db/Gamess-us.db
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src/EMSL_utility.py
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@ -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: