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aiida-cp2k

The CP2K plugin for the AiiDA workflow and provenance engine.

ailearning

AiLearning: 机器学习 - MachineLearning - ML、深度学习 - DeepLearning - DL、自然语言处理 NLP

cp2k-tools

DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input

cp2kdata

cp2k postprocessing tools

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

disorder

A code for generating irreducible site-occupancy configurations

drttools

An intuitive MATLAB GUI to compute the DRT

maptool

A open source program for materials simulation data process, which is mainly based on Pymatgen code

pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

py-sc-fermi

Python implementation of SC-Fermi

py4vasp

Python interface for VASP

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python-atat

Python wrappers for the Alloy Theoretic Automated Toolkit

sc-fermi

Calculates self-consistent Fermi level given defect formation energies and the density of states.

sod

Site-Occupation Disorder

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

tutorials_cp2k

Tutorials on CP2K calculations

ustc-epc-bot

**科学技术大学EPC课程自动预约/优化脚本

vasp-script

vasp_script

Useful scripts for VASP

vasp_to_xyz

How to convert POSCAR (VASP) to xyz and viceversa

vaspbandunfolding

a python class for dealing with VASP WAVECAR.

vaspcz

一个提高效率的Vasp计算辅助程序

vaspstudio

An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具

vasptools

My VASPtools

vasptools-1

some toolkits for VASP