salinelake

Quantum290

290 seminar for 2020 fall - 2021 summer

quimb

A python library for quantum information and many-body calculations including tensor networks.

QSAR-Complete

QComp: A robust, interpretable, non-iterative data completion framework for sparse datasets in drug discovery.

AIGLETools

Multi-dimensional (generalized) Langevin equation

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

kinase-metadynamics

To run metadynamics simulations using openMM (based on Peter Eastman's script)

openmm-tutorial-msbs

OpenMM tutorial for the MSBS course

deltaspin

A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP

workshop-july-2023

Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023

Sunny.jl

Spin dynamics and generalization to SU(N) coherent states

PySAGES

Python Suite for Advanced General Ensemble Simulations

lammps-logfile

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

beautiful-atoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

UppASD

The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

spirit

Atomistic Spin Simulation Framework

vampire

Atomistic simulator for magnetic materials

dflow

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

OpenMP_intro_tutorial

The repository holds the exercises and solutions for my online OpenMP tutorial series

python-compiled-minicourse

PRC MiniCourse

LaTeX-Workshop

Boost LaTeX typesetting efficiency with preview, compile, autocomplete, colorize, and more.

deepmd-plumed

using deepmd models as CVs in plumed

CSI-hacks-and-tricks

This repository contains information for compiling and running software connected to the CSI project

plumed2

Development version of plumed 2

thermo_pw

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

removing_tedium

ParProgCourse

This repository is used for a variety of parallel programming courses, typically emphasizing OpenMP

mechvibes

Mechvibes

i-pi

i-PI: a universal force engine

pytorch-lightning

Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.

pyscf

Python module for quantum chemistry