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ccsun21.github.io

Git repository for ccsun21.github.io

covalent-slurm-plugin

Executor plugin interfacing Covalent with Slurm

cp2kdata

cp2k postprocessing tools

datalab

datalab is a place to store experimental data and the connections between them.

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

full-stack-fastapi-template

Full stack, modern web application template. Using FastAPI, React, SQLModel, PostgreSQL, Docker, GitHub Actions, automatic HTTPS and more.

molstar

A comprehensive macromolecular library

molwall

MolWall: "Wall of molecules" interface to see and rate molecules

py-conformational-sampling

pygsm

Thermal and photochemical reaction path optimization and discovery

pynta

Pynta - an automated workflow for reaction path exploration on metallic surfaces

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

segment-anything-gradio-ui

A segment anything gradio ui demo.

sella

A Python software package for saddle point optimization and minimization of atomic systems.

solvation-analysis

A comprehensive tool for analyzing liquid solvation structure.

streamlit-image-annotation

Streamlit component for image annotation.

windows

Windows in a Docker container.