Ionizing

#!/usr/bin/env python3

from functools import lru_cache
import numpy as np
from numpy.typing import NDArray
from vaspwfc import vaspwfc


class UnfoldSystem:
    def __init__(self, wavecar: str, M, *,

Ionizing

#!/usr/bin/env python3

from enum import Enum, unique
import numpy as np
import matplotlib as mpl
import matplotlib.pyplot as plt
from matplotlib.patches import Ellipse

mpl.rcParams["font.sans-serif"] = "monospace"
mpl.rcParams["text.usetex"] = True

Ionizing

#!/usr/bin/env python3

import numpy as np
import matplotlib.pyplot as plt
import matplotlib as mpl
from scipy.spatial import Voronoi

def get_reduced_voronoi(cell):
    assert cell.shape == (2,2)

Ionizing

   SYSTEM = xxxxx
Startparameter for this Run:
   NWRITE =    2        default is 2
   ISTART =    0        0-new  1-cont  2-same basic set
   ICHARG =    1        charge: 1-file 2-atom 10-const
   LCHARG =    .TRUE.  Write down charge densities or not
   LWAVE  =    .TRUE.  Write down wavefunctions or not
#  LVTOT  =    .TRUE.   Write LOCPOT, total local potential
#  LVHAR  =    .TRUE.   Write LOCPOT, Hartree potential only
#  LELF   =    .TRUE.   Write electronic localiz. function (ELF)

Ionizing

FROM centos:centos7.9.2009

RUN yum update -y && yum group install -y 'Development Tools'

# install rust
RUN curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | bash -s -- -y --target x86_64-unknown-linux-gnu
ENV PATH="${HOME}/.cargo/bin:${PATH}"

# install blas
RUN yum install -y https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm

Ionizing

#!/usr/bin/env julia

using LinearAlgebra;
using Printf;

import Random;
Random.seed!(1234);

N  = 1_000_000;
δt = 0.1;

Ionizing

#!/usr/bin/env python3

import copy
from pathlib import Path
import shutil
from sys import argv

import numpy as np
from ase.io import read as poscar_reader
from ase import Atoms

Ionizing

#!/usr/bin/env python3

import gzip
from xml.etree import ElementTree as ET
from glob import glob

import numpy as np
import numpy.typing as npt

Ionizing

// Credits to (Telegram):
// - @QC_Grove (zh) | blog.quarticcat.com (en/zh)
// - @bdbai_chat

trait Foo<T, U> {
    type Output;
    fn foo(a: T, b: U) -> Self::Output;
}

impl Foo<i32, f64> for () {

Ionizing

use std::fmt;
use std::fmt::{Debug, Display, Formatter};

use nom::{
  branch::alt,
  bytes::complete::tag,
  character::complete::multispace0 as multispace,
  number::complete::double,
  combinator::map,
  multi::many0,