Jichen Li's repositories
extending-lammps-zh
我盗版我自己
modern-python-template
A low dependency project template for Python projects.
alchemlyb
the simple alchemistry library
bluearchive-logo
applied some mods, based on PR from menci. credit of the original generator to: lab.nulla.top/ba-logo
chemfiles
Library for reading and writing chemistry files
cmake-build-extension
Setuptools extension to build and package CMake projects
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.
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.
Hamilton-HPC-Orchestra
[WIP] An extension for sf-hamilton to delegate node/task to HPC resource management system
lammps
Public development project of the LAMMPS MD software package
lattpy
Simple and efficient Python package for modeling d-dimensional Bravais lattices in solid state physics.
molpack
[WIP] molpack - New generation initial configurations for molecular dynamics simulations
NNPOps
High-performance operations for neural network potentials
openmm_dmff_plugin
[WIP] DMFF plugin for openmm
packmol
Packmol - Initial configurations for molecular dynamics simulations
packmol-python
[WIP] Unofficial python wrapper for packmol
PiNN
A Python library for building atomic neural networks
pytorch-optimizer
torch-optimizer -- collection of optimizers for Pytorch
pytorch-template
PyTorch deep learning projects made easy.
relentless
Computational materials design, with less code.
scikit-build-core-vcpkg-dev
minimal reproducible environment to test orchestrate scikit-build-core with vcpkg