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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)))) |
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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, |
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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): |
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#!/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 |
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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', |