Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Supports VASP.

Some scripts for gpumd and nep

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BO…

Veusz scientific plotting application

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

The uncompromising Python code formatter

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

Veusz scientific plotting application

Graphics Processing Units Molecular Dynamics

CMake Cookbook recipes.

Source code about Python Development

A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).

Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions

Raman tensor calculation using finite displacement method

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

Notes and Sildes for learning python

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

VASPKIT_manual markdown source!

超级速查表 - 编程语言、框架和开发工具的速查表，单个文件包含一切你需要知道的东西 ⚡

Solution of Hartree-Fock equations within Pople's STO-3G basis set

Material with the Python for Scientists course taught at the ICIQ.

some api about qqmusic