mad = 627.510 * sum(map(abs, l_energy)) / len(l_energy) except ZeroDivisionError: pass else: d_mad[run_id] = mad return d_mad # _ # / _ ._ _ ._ _|_ # \_ (_) | | \/ (/_ | |_ # # Unit_dict unit_dict = defaultdict() for name, value in config.items("Unit_dict"): unit_dict[name] = value DEFAULT_CHARACTER = "" def convert(str_, dict_, opt=0): """ Convert a string using unit_dict """ if opt == 0: for ele in dict_: if unit_dict[str_] == "Hartree": pass elif unit_dict[str_] == "kcal/mol": dict_[ele] *= 627.510
#!/usr/bin/env python # -*- 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.
#!/usr/bin/env python # -*- 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
except ZeroDivisionError: pass else: d_mad[run_id] = mad return d_mad # _ # / _ ._ _ ._ _|_ # \_ (_) | | \/ (/_ | |_ # # Unit_dict unit_dict = defaultdict() for name, value in config.items("Unit_dict"): unit_dict[name] = value DEFAULT_CHARACTER = "" def convert(str_, dict_, opt=0): """ Convert a string using unit_dict """ if opt == 0: for ele in dict_: if unit_dict[str_] == "Hartree": pass elif unit_dict[str_] == "kcal/mol": dict_[ele] *= 627.510