deepmodeling / dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
☆49Updated this week
Alternatives and similar repositories for dpdispatcher:
Users that are interested in dpdispatcher are comparing it to the libraries listed below
- 2nd generation of the Deep Potential GENerator☆37Updated last week
- Python Cp2k interface☆93Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆52Updated 4 years ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆68Updated this week
- Quantum Chemistry Web Platform☆68Updated 2 weeks ago
- A simple Lennard-Jones molecular dynamics software☆25Updated 8 months ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆79Updated 2 weeks ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆52Updated last week
- Reinforced dynamics☆47Updated 2 weeks ago
- [WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science☆34Updated last week
- DeePMD-kit plugin for various graph neural network models☆32Updated this week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆24Updated last week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆62Updated 6 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- ☆58Updated 4 months ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆72Updated last month
- Atomistic Manipulation Toolkit☆36Updated 2 weeks ago
- Many-body dispersion library☆54Updated 5 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated this week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 3 weeks ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆86Updated 5 months ago
- The future of Packmol☆30Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Python-based plane wave density functional theory code for educational purposes☆23Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated last month