Ionizing

#!/usr/bin/env python3
"""
A script to generate phonon trajectory from Phonopy's band.yaml.
Requirement: python3, numpy, PyYAML, ase
Author: @Ionizing
Acknowledgement: @QijingZheng
Date: 16:57, Jan 20th, 2025
"""

Ionizing

#!/usr/bin/env python3

import h5py
import numpy as np

with h5py.File("test.h5", "w") as f:
    # A is in SIMPLE DataSpace
    f["A"] = np.array([1, 2])

    # B is in SCALAR DataSpace

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
from numpy.typing import NDArray
from scipy.spatial import Voronoi
import matplotlib.pyplot as plt
from matplotlib.axes import Axes


class RealCell:

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)

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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

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