LCPQ/EMSL_Basis_Set_Exchange_Local
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Consitency for the naming convention

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Thomas Applencourt 2015-03-12 14:16:49 +01:00
parent a8c430d669
commit d84ff1e538
1 changed files with 14 additions and 14 deletions
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28
src/EMSL_local.py
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@ -160,8 +160,8 @@ class EMSL_local:
""" """
return all the basis name who contant all the elts return all the basis name who contant all the elts
""" """
# If not elts just get the disctinct name # If not elts just get the distinct name
# Else: 1) fetch for geting the run_id available # Else: 1) fetch for geting all the run_id whos satisfy the condition
# 2) If average_mo_number: # 2) If average_mo_number:
# * Get name,descripption,data # * Get name,descripption,data
# * Then parse it # * Then parse it
@ -180,9 +180,9 @@ class EMSL_local:
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
if basis: if basis:
cmd_basis = " ".join(cond_sql_or("name", basis, glob=True)) cmd_filter_basis = " ".join(cond_sql_or("name", basis, glob=True))
else: else:
cmd_basis = "(1)" cmd_filter_basis = "(1)"
# Not Ets # Not Ets
if not elts: if not elts:
@ -195,7 +195,7 @@ class EMSL_local:
FROM output_tab FROM output_tab
WHERE {0}""" WHERE {0}"""
cmd = cmd.format(cmd_basis) cmd = cmd.format(cmd_filter_basis)
else: else:
@ -205,24 +205,25 @@ class EMSL_local:
str_ = """SELECT DISTINCT basis_id str_ = """SELECT DISTINCT basis_id
FROM output_tab FROM output_tab
WHERE elt=? AND {0}""".format(cmd_basis) WHERE elt=? AND {0}""".format(cmd_filter_basis)
cmd = " INTERSECT ".join([str_] * len(elts)) + ";" cmd = " INTERSECT ".join([str_] * len(elts)) + ";"
c.execute(cmd, elts) c.execute(cmd, elts)
dump = [i[0] for i in c.fetchall()] l_basis_id = [i[0] for i in c.fetchall()]
cmd_basis = " ".join(cond_sql_or("basis_id", dump))
cmd_ele = " ".join(cond_sql_or("elt", elts))
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# C r e a t e _ t h e _ c m d # # C r e a t e _ t h e _ c m d #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
cmd_filter_basis = " ".join(cond_sql_or("basis_id", l_basis_id))
cmd_filter_ele = " ".join(cond_sql_or("elt", elts))
column_to_fech = "name, description" column_to_fech = "name, description"
if average_mo_number: if average_mo_number:
column_to_fech += ", data" column_to_fech += ", data"
filter_where = cmd_ele + " AND " + cmd_basis filter_where = cmd_filter_ele + " AND " + cmd_filter_basis
cmd = """SELECT DISTINCT {0} cmd = """SELECT DISTINCT {0}
FROM output_tab FROM output_tab
@ -314,12 +315,11 @@ class EMSL_local:
# F i l t e r # # F i l t e r #
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
cmd_ele = " ".join(cond_sql_or("elt", elts)) if elts else "(1)" cmd_filter_ele = " ".join(cond_sql_or("elt", elts)) if elts else "(1)"
c.execute('''SELECT DISTINCT data from output_tab c.execute('''SELECT DISTINCT data from output_tab
WHERE name="{basis_name}" WHERE name="{0}"
AND {cmd_ele}'''.format(basis_name=basis_name, AND {1}'''.format(basis_name, cmd_filter_ele))
cmd_ele=cmd_ele))
# We need to take i[0] because fetchall return a tuple [(value),...] # We need to take i[0] because fetchall return a tuple [(value),...]
l_atom_basis = [i[0].strip() for i in c.fetchall()] l_atom_basis = [i[0].strip() for i in c.fetchall()]