def db_get(self, table_name):
"""
Get a table from the database
Return a dict[run_id][ele] = Value
TableName is eather e_tab _ae_tab
"""
l = {
cond_sql_or(k, v)
for k, v in (["ele_name", self.l_element_whe_want],
["run_id", self.l_run_id])
}
sql_cmd_where = " AND ".join(l)
cursor = c_row.execute("""SELECT *
FROM {0}
WHERE {1}
""".format(table_name, sql_cmd_where))
from src.object import Energie
d = defaultdict(dict)
for r in cursor:
e = r["energy"]
err = r["err"] if r["err"] else 0
d[r["run_id"]][r["ele_name"]] = Energie(e, err)
return d
def db_get(self, table_name):
"""
Get a table from the database
Return a dict[run_id][ele] = Value
TableName is eather e_tab _ae_tab
"""
l = {
cond_sql_or(k, v)
for k, v in (["ele_name", self.l_element_whe_want],
["run_id", self.l_run_id])
}
sql_cmd_where = " AND ".join(l)
cursor = c_row.execute("""SELECT *
FROM {0}
WHERE {1}
""".format(table_name, sql_cmd_where))
from src.object import Energie
d = defaultdict(dict)
for r in cursor:
e = r["energy"]
err = r["err"] if r["err"] else 0
d[r["run_id"]][r["ele_name"]] = Energie(e, err)
return d
def db_list_element(self, run_id):
"""
Get the element listed in a run_id
"""
sql_cmd_where = cond_sql_or("run_id", [run_id])
cursor = c_row.execute("""SELECT ele_name
FROM run_tab_ele
WHERE {0}
""".format(sql_cmd_where))
l_ele = {i[0] for i in cursor}
str_ = "No element in run_id: {0}"
assert (l_ele), str_.format(run_id)
return l_ele
def l_element(self):
"""
Get the element from the databse
"""
l = {
cond_sql_or(k, v)
for k, v in (["ele_name", self.l_element_whe_want],
["run_id", self.l_run_id])
}
sql_cmd_where = " AND ".join(l)
cursor = c_row.execute("""SELECT DISTINCT ele_name
FROM run_tab_ele
WHERE {0}
""".format(sql_cmd_where))
return {i[0] for i in cursor.fetchall()}
def db_list_element(self, run_id):
"""
Get the element listed in a run_id
"""
sql_cmd_where = cond_sql_or("run_id", [run_id])
cursor = c_row.execute("""SELECT ele_name
FROM run_tab_ele
WHERE {0}
""".format(sql_cmd_where))
l_ele = {i[0] for i in cursor}
str_ = "No element in run_id: {0}"
assert (l_ele), str_.format(run_id)
return l_ele
def l_element(self):
"""
Get the element from the databse
"""
l = {
cond_sql_or(k, v)
for k, v in (["ele_name", self.l_element_whe_want],
["run_id", self.l_run_id])
}
sql_cmd_where = " AND ".join(l)
cursor = c_row.execute("""SELECT DISTINCT ele_name
FROM run_tab_ele
WHERE {0}
""".format(sql_cmd_where))
return {i[0] for i in cursor.fetchall()}
def d_run_info(self):
"Return a dict in adecation with d_arguments"
d_arg2db = self.d_arg_to_db
d_arg2value = self.d_arguments
l = d_arg2db.viewkeys() & d_arg2value.viewkeys()
if l:
l_cond_filter = [
cond_sql_or(table_name=d_arg2db[k], l_value=d_arg2value[k])
for k in l
]
else:
l_cond_filter = ["(1)"]
sql_cmd_where = " AND ".join(l_cond_filter)
# -#-#- #
# S Q L #
# -#-#- #
cursor = c_row.execute("""SELECT run_id,
method,
basis,
geo,
comments
FROM run_tab_expended
WHERE {0}
""".format(sql_cmd_where))
RunInfo = namedtuple('RunInfo', 'run_id, method, basis, geo, comments')
d_run_info = dict()
for emp in map(RunInfo._make, cursor.fetchall()):
d_run_info[emp.run_id] = emp
assert d_run_info, "No run_id with: {0}".format(sql_cmd_where)
return d_run_info
def d_run_info(self):
"Return a dict in adecation with d_arguments"
d_arg2db = self.d_arg_to_db
d_arg2value = self.d_arguments
l = d_arg2db.viewkeys() & d_arg2value.viewkeys()
if l:
l_cond_filter = [cond_sql_or(table_name=d_arg2db[k],
l_value=d_arg2value[k]) for k in l]
else:
l_cond_filter = ["(1)"]
sql_cmd_where = " AND ".join(l_cond_filter)
# -#-#- #
# S Q L #
# -#-#- #
cursor = c_row.execute("""SELECT run_id,
method,
basis,
geo,
comments
FROM run_tab_expended
WHERE {0}
""".format(sql_cmd_where))
RunInfo = namedtuple('RunInfo', 'run_id, method, basis, geo, comments')
d_run_info = dict()
for emp in map(RunInfo._make, cursor.fetchall()):
d_run_info[emp.run_id] = emp
assert d_run_info, "No run_id with: {0}".format(sql_cmd_where)
return d_run_info
line = " ".join([atom, line_xyz])
g09_file_format.append(line)
g09_file_format.append("\n\n\n")
return "\n".join(map(str, g09_file_format))
if __name__ == '__main__':
arguments = docopt(__doc__, version='G2 Api ' + version)
if arguments["list_geometries"]:
if arguments["--ele"]:
cond = cond_sql_or("ele_tab.name", arguments["--ele"])
where = "AND".join(cond)
else:
where = '(1)'
r = list_geo(where_cond=where)
assert r, "No geometries for {0} elements".format(arguments["--ele"])
print ", ".join(r)
elif arguments["list_elements"]:
if arguments['--geo']:
cond = cond_sql_or("geo_tab.name", arguments["--geo"])
where = "AND".join(str_)
line_xyz = " ".join(map(str, xyz)).replace("e", ".e")
line = " ".join([atom, line_xyz])
g09_file_format.append(line)
g09_file_format.append("\n\n\n")
return "\n".join(map(str, g09_file_format))
if __name__ == '__main__':
arguments = docopt(__doc__, version='G2 Api ' + version)
if arguments["list_geometries"]:
if arguments["--ele"]:
cond = cond_sql_or("ele_tab.name", arguments["--ele"])
where = "AND".join(cond)
else:
where = '(1)'
r = list_geo(where_cond=where)
assert r, "No geometries for {0} elements".format(arguments["--ele"])
print ", ".join(r)
elif arguments["list_elements"]:
if arguments['--geo']:
cond = cond_sql_or("geo_tab.name", arguments["--geo"])
where = "AND".join(str_)
