lin-cp

kaldo

Anharmonic Lattice Dynamics

python-odml

odML libraries

sympy

A computer algebra system written in pure Python

gpt_academic

为GPT/GLM等LLM大语言模型提供实用化交互接口，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, moss等。

GaussianElimination

选不同主元的高斯消元

h5sparse

Scipy sparse matrix in HDF5

asgl

A regression solver for high dimensional penalized linear, quantile and logistic regression models'

AdaptiveLASSO

This is a modification of Scikit-Learn's LASSO for Adaptive LASSO to use for feature selection.

line_profiler

Line-by-line profiling for Python

e3nn

A modular framework for neural networks with Euclidean symmetry

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

geomeTRIC

Geometry optimization code that includes the TRIC coordinate system

pyberny

Molecular structure optimizer

pyscf

Python module for quantum chemistry

matgl

Graph deep learning library for materials

functional-fortran

Functional programming for modern Fortran

cs-with-prior-information

This repository provides a Matlab implementation of the ADMM-based solvers for L1-L1 and L1-L2 minimization.

python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

amset

Electronic transport properties from first-principles calculations

irrep

autograd

Efficiently computes derivatives of NumPy code.

libtetrabz

Tetrahedron method for the Brillouin-zone integration in solid-state physics

topins

Topological Insulators - Notebooks for an introductory course

seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

Lmod

Lmod: An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy

upf_to_json

UPF to json converters

to-fish

Bookmarks for Fish Shell

pymanopt

Python toolbox for optimization on Riemannian manifolds with support for automatic differentiation

sioyek

Sioyek is a PDF viewer with a focus on textbooks and research papers