generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
☆58Jul 20, 2026Updated this week
Alternatives and similar repositories for dpdispatcher
Users that are interested in dpdispatcher are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 2nd generation of the Deep Potential GENerator☆42Updated this week
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆393Updated this week
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 6 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆40Updated this week
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Updated this week
- DeePMD-kit plugin for various graph neural network models☆55Updated this week
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- DeepModeling community content☆97Dec 25, 2025Updated 6 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆198Updated this week
- ☆45Apr 13, 2026Updated 3 months ago
- Reinforced dynamics☆52Mar 31, 2025Updated last year
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆280Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Generating Deep Potential with Python☆76Jul 16, 2026Updated last week
- ☆16Feb 26, 2026Updated 4 months ago
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated 2 years ago
- XMU Chenglab Wiki☆108Jun 3, 2026Updated last month
- a package for developing machine learning-based chemically accurate energy and density functional models☆119Apr 28, 2025Updated last year
- Virtual container environments with Singularity or Shifter☆12Jun 17, 2026Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated last month
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Updated 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.
- Python Scripts for Bioinformatics☆15Apr 24, 2024Updated 2 years ago
- A fast, clean, and composable toolkit for molecular modeling☆47Updated this week
- A GUI program for plotting Minimal energy path on potential energy surface.☆45Jan 18, 2021Updated 5 years ago
- A command line toolkit to simplify batch tasks generation and execution.☆23Jul 9, 2026Updated 2 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆47Jul 7, 2026Updated 2 weeks ago
- eOn v2 and beyond☆17Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,985Updated this week
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 3 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 9 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆471Apr 18, 2026Updated 3 months ago
- Repository of TBPLaS (tight-binding package for large-scale simulation)☆18Apr 11, 2024Updated 2 years ago
- ☆24Jun 16, 2025Updated last year
- Scripts for Hill et al. (2022) doi:10.1093/molbev/msac085 🟣☆11Apr 28, 2023Updated 3 years ago
- A conda-smithy repository for lammps.☆10Jun 12, 2026Updated last month
- ☆137May 3, 2026Updated 2 months ago
- Example jobs for popular applications on HCC clusters.☆20Jul 10, 2026Updated last week