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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
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New db working
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db/Gamess-us.db
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db/Gamess-us.db
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@ -129,13 +129,20 @@ class EMSL_dump:
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raise Exception("WARNING not DATA")
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raise Exception("WARNING not DATA")
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else:
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else:
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data = data.replace("PHOSPHOROUS", "PHOSPHORUS")
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data = data.replace("PHOSPHOROUS", "PHOSPHORUS")
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data = data[b + 5:e].split('\n\n')
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data = data.replace("D+", "E+")
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data = data.replace("D-", "E-")
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data = data[b + 5:e-1].split('\n\n')
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for (elt, data_elt) in zip(elts, data):
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for (elt, data_elt) in zip(elts, data):
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elt_long_th = dict_ele[elt.lower()]
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elt_long_th = dict_ele[elt.lower()]
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elt_long_exp = data_elt.split()[0].lower()
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elt_long_exp = data_elt.split()[0].lower()
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if "$" in data_elt:
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print "Eror",
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raise Exception("WARNING not bad split")
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if elt_long_th == elt_long_exp:
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if elt_long_th == elt_long_exp:
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d.append((name, des, elt, data_elt.strip()))
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d.append((name, des, elt, data_elt.strip()))
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else:
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else:
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