deepmodeling / dpdispatcherLinks
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
☆51Updated this week
Alternatives and similar repositories for dpdispatcher
Users that are interested in dpdispatcher are comparing it to the libraries listed below
Sorting:
- A simple Lennard-Jones molecular dynamics software☆27Updated last year
- 2nd generation of the Deep Potential GENerator☆40Updated last week
- [WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science☆38Updated last month
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆71Updated 3 weeks ago
- DeePMD-kit plugin for various graph neural network models☆48Updated last week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 10 months ago
- Generating Deep Potential with Python☆67Updated this week
- A package to process electrochemical results from atomistic simulations.☆15Updated 3 weeks ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- Python Cp2k interface☆96Updated 3 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Updated 3 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- Atomistic Manipulation Toolkit☆36Updated last week
- Full public release of large scale and linear scaling DFT code CONQUEST☆112Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last month
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆29Updated last week
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated 2 weeks ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆9Updated 3 years ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 4 months ago
- Python interface for VASP☆85Updated this week
- Quantum Chemistry Web Platform☆70Updated 5 months ago
- Python tools to handle CP2K output files☆39Updated last week
- cp2k postprocessing tools☆68Updated 2 months ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆83Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated last week
- add the influence of external field to REANN model☆24Updated 10 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆112Updated 3 months ago