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   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)

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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

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#!/usr/bin/env julia

using LinearAlgebra;
using Printf;

import Random;
Random.seed!(1234);

N  = 1_000_000;
δt = 0.1;

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#!/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

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#!/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

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// 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 () {

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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,

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#define STR2(x) #x
#define STR(x) STR2(x)

#ifdef __APPLE__
#define USTR(x) "_" STR(x)
#else
#define USTR(x) STR(x)
#endif

#ifdef _WIN32

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# Let VER_STR be the version string
VER_STR="v1.14.514-rc-v1.919.810-tnok.."

# Use `sed` to extract the MAJOR, MINOR, PATCH number
echo $VER_STR | sed -nE 's/^v([0-9]+).([0-9]+).([0-9]+)(.*)$/\1 \2 \3/p'
# prints "1 14 514"

# Convert "1 14 514" to an array of ["1", "14", "514"]
VER=($(echo $VER_STR | sed -nE 's/^v([0-9]+).([0-9]+).([0-9]+)(.*)$/\1 \2 \3/p'))
echo ${VER[0]}  # prints 1

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#!/usr/bin/env julia

using Printf: @printf;

function bc(x, L)
  mod(x-1, L) + 1;
end

function totalEnergy(grid ::Matrix{Int64}) ::Float64
  (x, y) = size(grid);