ixsluo

from itertools import chain

d = {'a1': [1, 2, 3, 4], 'a2': ['a', 'cxzs', 'as', 123]}
tmp = [list(map(lambda i: str(i), [k] + v)) for k, v in d.items()]
# print(tmp)
# [['a1', '1', ...], ['a2', ...]]
max_len = [max(map(lambda i: len(i), v)) for v in tmp]

for i in zip(*tmp):
    fmt = tuple(chain.from_iterable((zip(max_len, i))))

ixsluo

import matplotlib.pyplot as plt

rcconfig = {
    'figure.titlesize': 30,
    'figure.titleweight': 'bold',
    'xtick.direction': 'in',
    'ytick.direction': 'in',
    'xtick.major.width': 3,
    'ytick.major.width': 3,
    'xtick.major.size': 9,

ixsluo

import multiprocessing as mp
from tqdm import tqdm

class MyProcessPool():
	def __init__(self, processes, timeout=None, error_callback=None):
		self.pool = mp.Pool(processes=processes)
        self.timeout = timeout
        self.error_callback = error_callback
    
	def work(self, job, args_list):

ixsluo

#!/usr/bin/env python

# This program transfrom vasp, cif etc, structure file
# to castep profess file

# Usage:
#    python 2profess *.vasp *.cif *.CHGCAR ...
# output: *.cell

# requirement: pymatgen

ixsluo

periodic_table = ('H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na',
                  'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc',
                  'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga',
                  'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb',
                  'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb',
                  'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm',
                  'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu',
                  'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl',
                  'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa',
                  'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md',