《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。
Automated post-processing and visualization tools for VASP electronic structure calculations, generating customizable, publication-ready DOS and Band Structure figures from VASPkit outputs in high-resolution PNG and vector PDF formats.
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
It's an automation script for running VASP.(VASP: Top-tier materials science software using density functional theory for precise electronic structure simulations, vital for predicting material properties and studying chemical reactions.)
Example files for the Nature Protocols paper on VASPKIT.
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
使用 Python + NumPy 独立重写 VASPKIT 1.5.1 的 VASP 后处理：DOS/PDOS、Bader、电荷差分、能带、光学、功函数、频率热校正，无需 Linux 二进制。Pure-Python reimplementation of VASPKIT 1.5.1 post-processing for VASP.
Local FastAPI workbench for preparing, reviewing, and launching VASP materials-science workflows.
Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'
VASP + SLURM 提交与后处理一体化脚本：按 INCAR 的 SYSTEM 标签自动分发到 Bader / DOS / d 带中心 / 差分电荷 / 功函数 / 频率 / LOBSTER / 力收敛。纯 bash+awk 自包含，无需 Python，自动读取 POTCAR/POSCAR 生成 lobster.in。
⚡ WF · 功函数绘图工作台 — 一键把 VASP 功函数计算输出变成可发表级平面平均势曲线（PySide6 GUI，Φ = V_vac − E_F）
Friendly Plot Phonon with Phonopy
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