def get_enr(cond_filter_ele):
"""
Return 1 dict:
* e_nr Dict of estimated exact no relativist energy (e_nr[name])
"""
# -#-#- #
# S Q L #
# -#-#- #
# Get Davidson est. atomics energies
try:
run_id_mol = e_nr_name_id_dict[config.get("estimated_exact",
"method")]
run_id_atom = e_nr_name_id_dict[config.get("estimated_exact",
"atomic")]
except KeyError:
print "WARNING bad method in cfg"
print "Will use by default Feller and Chakravorty"
run_id_mol = e_nr_name_id_dict["Feller"]
run_id_atom = e_nr_name_id_dict["Chakravorty"]
cmd_id = cond_sql_or("run_id", [run_id_atom, run_id_mol])
cmd_where = " AND ".join(cond_filter_ele + cmd_id)
c.execute("""SELECT name as name_atome,
energy as exact_energy
FROM simple_energy_tab
NATURAL JOIN id_tab
WHERE {cmd_where}""".format(cmd_where=cmd_where))
# -#-#-#- #
# I n i t #
# -#-#-#- #
e_nr = defaultdict()
# -#-#-#-#-#-#- #
# F i l l _ i n #
# -#-#-#-#-#-#- #
# Put exact energy non relativist for atom and molecule
for name, exact_energy in c.fetchall():
e_nr[name] = float(exact_energy)
return e_nr
def get_zpe_aeexp(cond_filter_ele):
"""
Return 2 dict:
* zpe_exp Dict of zpe experimental (zpe_exp[name])
* ae_exp Dict of atomization experimental energis (ae_ext[name])
"""
# -#-#- #
# S Q L #
# -#-#- #
try:
zpe_ae_user = config.get("ZPE_AE", "value")
except KeyError:
print "WARNING bad ZPE AE type"
raise
if zpe_ae_user == "recomended":
cond = ['basis_id=(1)']
else:
method_id = ae_zpe_exp_dict[zpe_ae_user]
cond = ['(basis_id=1)', '(method_id=%d)' % (method_id)]
cond_filter = cond_filter_ele + cond
cmd_where = " AND ".join(cond_filter)
cursor = c_row.execute("""SELECT name,
formula,
zpe,
kcal,
min(kcal_err) as kcal_err
FROM id_tab
NATURAL JOIN zpe_tab
NATURAL JOIN atomization_tab
WHERE {cmd_where}
GROUP BY name""".format(cmd_where=cmd_where))
# -#-#-#- #
# I n i t #
# -#-#-#- #
ae_exp = defaultdict()
zpe_exp = defaultdict()
# -#-#-#-#-#-#- #
# F i l l _ i n #
# -#-#-#-#-#-#- #
for r in cursor:
zpe = r['zpe'] * 4.55633e-06
energy = r['kcal'] * 0.00159362
energy_err = r['kcal_err'] * 0.00159362 if r['kcal_err'] else 0.
ae_exp[r['name']] = v_un(energy, energy_err)
zpe_exp[r['name']] = zpe
return [ae_exp, zpe_exp]
def get_zpe_aeexp(cond_filter_ele):
"""
Return 2 dict:
* zpe_exp Dict of zpe experimental (zpe_exp[name])
* ae_exp Dict of atomization experimental energis (ae_ext[name])
"""
# -#-#- #
# S Q L #
# -#-#- #
try:
zpe_ae_user = config.get("ZPE_AE", "value")
except KeyError:
print "WARNING bad ZPE AE type"
raise
if zpe_ae_user == "recomended":
cond = ['basis_id=(1)']
else:
method_id = ae_zpe_exp_dict[zpe_ae_user]
cond = ['(basis_id=1)', '(method_id=%d)' % (method_id)]
cond_filter = cond_filter_ele + cond
cmd_where = " AND ".join(cond_filter)
cursor = c_row.execute("""SELECT name,
formula,
zpe,
kcal,
min(kcal_err) as kcal_err
FROM id_tab
NATURAL JOIN zpe_tab
NATURAL JOIN atomization_tab
WHERE {cmd_where}
GROUP BY name""".format(cmd_where=cmd_where))
# -#-#-#- #
# I n i t #
# -#-#-#- #
ae_exp = defaultdict()
zpe_exp = defaultdict()
# -#-#-#-#-#-#- #
# F i l l _ i n #
# -#-#-#-#-#-#- #
for r in cursor:
zpe = r['zpe'] * 4.55633e-06
energy = r['kcal'] * 0.00159362
energy_err = r['kcal_err'] * 0.00159362 if r['kcal_err'] else 0.
ae_exp[r['name']] = v_un(energy, energy_err)
zpe_exp[r['name']] = zpe
return [ae_exp, zpe_exp]
def get_enr(cond_filter_ele):
"""
Return 1 dict:
* e_nr Dict of estimated exact no relativist energy (e_nr[name])
"""
# -#-#- #
# S Q L #
# -#-#- #
# Get Davidson est. atomics energies
try:
run_id_mol = e_nr_name_id_dict[config.get("estimated_exact", "method")]
run_id_atom = e_nr_name_id_dict[config.get("estimated_exact",
"atomic")]
except KeyError:
print "WARNING bad method in cfg"
print "Will use by default Feller and Chakravorty"
run_id_mol = e_nr_name_id_dict["Feller"]
run_id_atom = e_nr_name_id_dict["Chakravorty"]
cmd_id = cond_sql_or("run_id", [run_id_atom, run_id_mol])
cmd_where = " AND ".join(cond_filter_ele + cmd_id)
c.execute("""SELECT name as name_atome,
energy as exact_energy
FROM simple_energy_tab
NATURAL JOIN id_tab
WHERE {cmd_where}""".format(cmd_where=cmd_where))
# -#-#-#- #
# I n i t #
# -#-#-#- #
e_nr = defaultdict()
# -#-#-#-#-#-#- #
# F i l l _ i n #
# -#-#-#-#-#-#- #
# Put exact energy non relativist for atom and molecule
for name, exact_energy in c.fetchall():
e_nr[name] = float(exact_energy)
return e_nr
def print_table_energy(run_info, table_body, header_name, header_unit):
"""
Print the famous energy table.
If is to big, split it !
"""
# -#-#-#-#-#-#-#- #
# B i g Ta b l e #
# -#-#-#-#-#-#-#- #
from src.terminaltables import AsciiTable
table_body = [map(str, i) for i in table_body]
table_data = [header_name] + [header_unit] + table_body
table_big = AsciiTable(table_data)
# -#-#-#-#-#- #
# F i l t e r #
# -#-#-#-#-#- #
# Table_big.ok Check if the table will fit in the terminal
mode = config.get("Size", "mode")
if all([mode == "Auto",
not table_big.ok]) or mode == "Small":
# Split into two table
# table_run_id (run _id -> method,basis, comment)
# table_data_small (run_id -> energy, etc)
table_run_id = ["Run_id Method Basis Geo Comments".split()]
for run_id, l in run_info.iteritems():
line = [run_id] + l
table_run_id.append(line)
t = AsciiTable([map(str, i) for i in table_run_id])
print t.table()
table_data_small = [[l[0]] + l[5:] for l in table_data]
t = AsciiTable(table_data_small)
print t.table(row_separator=2)
else:
print table_big.table(row_separator=2)
def print_table_energy(run_info, table_body, header_name, header_unit):
"""
Print the famous energy table.
If is to big, split it !
"""
# -#-#-#-#-#-#-#- #
# B i g Ta b l e #
# -#-#-#-#-#-#-#- #
from src.terminaltables import AsciiTable
table_body = [map(str, i) for i in table_body]
table_data = [header_name] + [header_unit] + table_body
table_big = AsciiTable(table_data)
# -#-#-#-#-#- #
# F i l t e r #
# -#-#-#-#-#- #
# Table_big.ok Check if the table will fit in the terminal
mode = config.get("Size", "mode")
if all([mode == "Auto", not table_big.ok]) or mode == "Small":
# Split into two table
# table_run_id (run _id -> method,basis, comment)
# table_data_small (run_id -> energy, etc)
table_run_id = ["Run_id Method Basis Geo Comments".split()]
for run_id, l in run_info.iteritems():
line = [run_id] + l
table_run_id.append(line)
t = AsciiTable([map(str, i) for i in table_run_id])
print t.table()
table_data_small = [[l[0]] + l[5:] for l in table_data]
t = AsciiTable(table_data_small)
print t.table(row_separator=2)
else:
print table_big.table(row_separator=2)
# -*- coding: utf-8 -*-
# _
# / _ | | _ _ _|_ o _ ._
# \_ (_) | | (/_ (_ |_ | (_) | |
#
from collections import defaultdict
from src.Requirement_util import config
import sys
# Format dict
format_dict = defaultdict()
for name, value in config.items("Format_dict"):
format_dict[name] = config.get("Format_mesure", value)
DEFAULT_CHARACTER = ""
from src.terminaltables import AsciiTable
# _
# |_ _ ._ ._ _ _. _|_
# | (_) | | | | (_| |_
#
def format_table(header_name, table_body):
"""
Take and retable table_body.
Format the table
"""
# -*- coding: utf-8 -*-
# _
# / _ | | _ _ _|_ o _ ._
# \_ (_) | | (/_ (_ |_ | (_) | |
#
from collections import defaultdict
from src.Requirement_util import config
import sys
# Format dict
format_dict = defaultdict()
for name, value in config.items("Format_dict"):
format_dict[name] = config.get("Format_mesure", value)
DEFAULT_CHARACTER = ""
from src.terminaltables import AsciiTable
# _
# |_ _ ._ ._ _ _. _|_
# | (_) | | | | (_| |_
#
def format_table(header_name, table_body):
"""
Take and retable table_body.
Format the table
