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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-31 19:23:42 +01:00
Add rought estimation of number of basis
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@ -77,8 +77,8 @@ if __name__ == '__main__':
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elts = arguments["--atom"]
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l = e.get_list_basis_available(elts)
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for name, des in l:
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print name, "|", des
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for name, des, n in l:
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print name, "(",n,")","|", des
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# _ _ _ _____ _ _
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# | | (_) | | | ___| | | |
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BIN
db/Gamess-us.db
BIN
db/Gamess-us.db
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@ -386,15 +386,13 @@ class EMSL_local:
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conn = sqlite3.connect(self.db_path)
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c = conn.cursor()
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if not elts:
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c.execute("SELECT DISTINCT name,description from basis_tab")
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c.execute("""SELECT DISTINCT name,description, LENGTH(data)-LENGTH(REPLACE(data, X'0A', ''))
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FROM output_tab""")
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data = c.fetchall()
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else:
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cmd = [
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"SELECT name,description FROM output_tab WHERE elt=?"] * len(elts)
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cmd = ["""SELECT name,description, LENGTH(data)-LENGTH(REPLACE(data, X'0A', ''))
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FROM output_tab WHERE elt=?"""] * len(elts)
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cmd = " INTERSECT ".join(cmd) + ";"
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c.execute(cmd, elts)
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