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pycarettutorial

A quick tutorial on how to use PyCaret.

pycse

Python computations in science and engineering

pygenmosl

The code for the generation of MoSl adsorbate descriptor.

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.

pynta

Pynta - an automated workflow for reaction path exploration on metallic surfaces

pyrosetta-basic

pysisso

Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.

python-samples

Code examples for using the originpro Python package to interact with Origin software.

python-small-examples

Python有趣的小例子、小Demo一网打尽。Python基础、Web开发、数据科学、机器学习、TensorFlow、Pytorch，一切都是简单易懂的小例子。

pytim

a python package for the interfacial analysis of molecular simulations

qmc-dft-python

Educational code for Density Functional Theory and Quantum Monte Carlo with Python

qmmm

A LAMMPS/VASP interface based on ase/pymatgen to perfrom QM/MM calculations

qwrap

Fast PBC wrapping and unwrapping for VMD

scpc-method

simpletraj

Simple library for reading trajectory coordinates

sisso

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

smina

stirling-pdf

locally hosted web application that allows you to perform various operations on PDF files

styles

Official repository for Citation Style Language (CSL) citation styles.

test

this project is just for testing

tpot

tutorials_cp2k

Tutorials on CP2K calculations

vasp-interactive

vasp-script

vasp2wan90_v2_fix

An updated version of the VASP2WANNIER90v2 interface

vaspembedding

Embedding module for VASP and tools for its use.

vaspsol

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

vaspvib2xsf

Visualize vibrational modes from VASP calculations

vasp_bond_fix

Fixing bond length in relaxation process for VASP