Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
☆34Apr 28, 2026Updated this week
Alternatives and similar repositories for pysqa
Users that are interested in pysqa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆33Updated this week
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆84Apr 14, 2026Updated 2 weeks ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Updated this week
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The Singularity SPANK plugin provides the users with an interface to launch an application within a Linux container.☆13Nov 4, 2025Updated 5 months ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆37Dec 19, 2024Updated last year
- pyiron - an integrated development environment (IDE) for computational materials science.☆450Oct 13, 2025Updated 6 months ago
- ☆11Aug 29, 2022Updated 3 years ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- Up-scale python functions for high-performance computing (HPC)☆72Updated this week
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆24Apr 14, 2026Updated 2 weeks ago
- Repo for a DOE HPC workflow training event☆14Apr 28, 2023Updated 3 years ago
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 2 years ago
- A flexible and performant framework for training machine learning potentials.☆36Apr 25, 2026Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 2 months ago
- ☆29Nov 4, 2024Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated last year
- Annotations of academic papers. The papers were likely gathered using pubget, and the annotations made with labelbuddy☆16Feb 5, 2026Updated 2 months ago
- A fast, clean, and composable toolkit for molecular modeling☆39Updated this week
- Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run l…☆18Apr 13, 2026Updated 2 weeks ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Apr 25, 2026Updated last week
- Python wrappers for the FirecREST API☆12Apr 7, 2026Updated 3 weeks ago
- Virtual container environments with Singularity or Shifter☆12Apr 4, 2026Updated 3 weeks ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- Cross-platform, high-throughput computing utility for processing shell commands over a distributed, asynchronous queue.☆41Jun 19, 2025Updated 10 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆257Apr 24, 2026Updated last week
- Lightweight framework for neuroimaging-clinical data organization/processing☆42Updated this week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆21Aug 20, 2025Updated 8 months ago
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆10Jan 10, 2025Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago