PyTensor allows you to define, optimize, and efficiently evaluate mathematical expressions involving multi-dimensional arrays.

The official repository for the AiiDA code

Tools for simplifying daily work with the AiiDA workflow engine

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Scripts to prepare and analyze molecular dynamics simulations

Crack Analysis Tool in Python (CrackPy) - automatic detection and fracture mechanical analysis of (fatigue) cracks using digital image correlation

Self-Hosted Gitea for Computational Scientists

Scientific manuscript verification framework ensuring reproducibility through contract-driven testing

Monte Carlo simulation and neural regression for probabilistic cellular automata. An independent undergraduate research project exploring stochastic dynamics and steady-state behavior. 基于蒙特卡洛方法与神经网络回归的概率元胞自动机研究。 面向本科生的独立研究项目，探讨随机系统的稳态演化与统计规律。

🐍🐢 Tests of the pynetlogo Python Package

A Mathematical and Computational Model for simulating immune regulation of Type 1 Diabetes.

Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures

Implementations of computational mathematics algorithms in Python.

simplified cellranger for long-read data

Generative Pre-Trained Physics-Informed Neural Networks Implementation

Fast, flexible tools to simplify scientific Python

Bioinspired optimization: algorithms implemented from scratch.

Minimal working examples applying Finite Element Method with Firedrake framework

Calculates the expected value of the entropy of a uniformly distributed sample of size N over Ω bins (or categories).