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azure-chatgpt-ui

A nice web UI for GPT-4 in Azure OpenAI Service

docker-alpine-miniconda3

The smallest Docker image with Miniconda3 (Python 3.7) (~143MB)

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

hpc-examples

Examples of Triton usage

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jax-reaxff

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

jhalfs

lammps

Public development project of the LAMMPS MD software package

lammps-container

Singularity and Docker containers for LAMMPS

lammps-packages

Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages

lammps-tutorials

LAMMPS tutorials for Beginners

lammps_vscode

VSCODE extension for language support of LAMMPS scripts

lfs

mdgrad

Pytorch differentiable molecular dynamics

minimd

MiniMD Molecular Dynamics Mini-App

modules

Environment Modules: provides dynamic modification of a user's environment

networkx

Official NetworkX source code repository.

openblas

OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.

rbtray

A fork of RBTray from http://sourceforge.net/p/rbtray/code/.

scipy-lecture-notes

Tutorial material on the scientific Python ecosystem

scipy-lecture-notes_cn

Pytho科学计算生态介绍的中文翻译，英文原文地址：

sowfa-6

topotools

VMD plugin for manipulating topology information

torchdiffeq

Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.

vmd-python

Installable VMD as a python module

zotero

Zotero is a free, easy-to-use tool to help you collect, organize, cite, and share your research sources.