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Molecular dimers

5 Updated Jan 20, 2025

Configuration and code for Prefect workflows to move data and run computing 10000 tasks

Python 4 5 Updated May 12, 2025

delegated, decentralized, capabilities based authorization token

Rust 1,023 25 Updated May 19, 2025

Portable Submission Interface for Jobs

Python 3 Updated Apr 7, 2025

Lazily-evaluated, parallelizable Python pipeline.

Python 96 13 Updated Nov 17, 2021

"Lock-Free Ring Buffer" (LFRB) is a minimal, customizable implementation of a ring buffer (a.k.a. circular buffer) in C, specifically suitable for embedded systems.

C 51 12 Updated Oct 7, 2024

Masked Autoencoder for X-ray Image Encoding (MAXIE)

Python 2 5 Updated May 3, 2025

Run python and pygame code in your html

53 27 Updated May 22, 2025

An Ontology for the Materials Design Domain

CSS 28 9 Updated Jan 15, 2024

IEEE paper template for pandoc

TeX 128 46 Updated Nov 23, 2024

A project and machine deployment model using Spack

Python 28 17 Updated May 13, 2025

Docker implemented in around 100 lines of bash

Shell 12,361 746 Updated Dec 9, 2017
Rouge 4 2 Updated Jan 15, 2019

UnitTesterSG is for unit testing scientific/engineering outputs. It accommodates nested and even staggered array type structures, and mixed data types (like strings and integers etc). It also enabl…

Python 2 Updated Apr 24, 2025
C++ 84 15 Updated Aug 26, 2024

Simple utilities to enable code reuse and portability between CUDA C/C++ and standard C/C++.

C++ 347 54 Updated Apr 14, 2022

STL-like containers (array, vector, matrix, cube) useable in device code.

C++ 31 5 Updated Feb 23, 2024

Atmospheric data Community Toolkit - A python based toolkit for exploring and analyzing time series atmospheric datasets

Python 163 38 Updated May 28, 2025

Distributed PyTorch implementation of multi-headed graph convolutional neural networks

Python 81 30 Updated May 31, 2025

Software to simulate heat transfer for additive manufacturing

C++ 43 11 Updated Apr 30, 2025

Advanced data SCiEnce toolkit for Non-Data scientists

Python 66 23 Updated Jul 28, 2023

Scientific analysis of nanoscale materials imaging data

Jupyter Notebook 266 75 Updated Mar 7, 2025

Ray with LSF. Users can start up a Ray cluster on LSF, and run DL workloads through that either in a batch or interactive mode.

Python 14 2 Updated May 14, 2024
Python 8 1 Updated Dec 21, 2020

Typer, build great CLIs. Easy to code. Based on Python type hints.

Python 17,168 732 Updated May 30, 2025

Rc — The Plan 9 Shell (Standalone Unix port)

C 55 10 Updated Oct 15, 2021

A GPU benchmark tool for evaluating GPUs and CPUs on mixed operational intensity kernels (CUDA, OpenCL, HIP, SYCL, OpenMP)

C++ 401 71 Updated Jan 13, 2025
C++ 9 3 Updated Sep 4, 2021

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performanc…

C++ 335 147 Updated May 28, 2025

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.

C++ 48 14 Updated May 16, 2025
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