roy-kid Goto Github PK

abc_dft_cn

translation script of ABC_DFT(by Kieron Burke)

admp

Automatic Differentiation Multipole Moment Molecular Forcefield

alchemlyb

the simple alchemistry library

blog

chemfiles

Library for reading and writing chemistry files

chemfiles.js

[WIP] Javascript (node.js and browser) bindings to chemfiles

chemrosetta

An human-friendly API for QM/MM

cmake-build-extension

Setuptools extension to build and package CMake projects

cmake-examples

Useful CMake Examples

computer-simulation-of-liquids-example

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.

cppdict

A python-like dict implement by c++ and its pybind11 binding

dmff

dp-nblist

[WIP] Resable and Modular Neighborlist Lib

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

extending-jax

Extending JAX with custom C++ and CUDA code

extending-lammps-zh

我盗版我自己

flowie2

freud

Powerful, efficient particle trajectory analysis in scientific Python.

github-in-practice

gr

GR framework: a graphics library for visualisation applications

gropolbul

Generalized Amber Force Field (GAFF) for polymer electrolyte systems

hamilton

Hamilton helps data scientists and engineers define testable, modular, self-documenting dataflows, that encode lineage and metadata. Runs and scales everywhere python does.

hedgehog-lab

Run, compile and execute JavaScript for Scientific Computing and Data Visualization TOTALLY TOTALLY TOTALLY in your BROWSER! An open source scientific computing environment for JavaScript TOTALLY in your browser, matrix operations with GPU acceleration, TeX support, data visualization and symbolic computation.

ieee-srs-tempate

IEEE System Requirements Specification Template

jax-in-practice

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

lammps

Public development project of the LAMMPS MD software package

lammps-tools

与LAMMPS有关的数据处理软件

lammpscn

lammpscn2

[WIP] Refactoring lammpscn website