https://github.com/deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
https://github.com/deepmodeling/dpgen
active-learning concurrent-learning python
Last synced: 8 days ago
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The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
- Host: GitHub
- URL: https://github.com/deepmodeling/dpgen
- Owner: deepmodeling
- License: lgpl-3.0
- Created: 2019-06-13T11:43:56.000Z (almost 6 years ago)
- Default Branch: master
- Last Pushed: 2024-05-16T02:32:00.000Z (11 months ago)
- Last Synced: 2024-05-23T02:47:23.814Z (11 months ago)
- Topics: active-learning, concurrent-learning, python
- Language: Python
- Homepage: https://docs.deepmodeling.com/projects/dpgen/
- Size: 8.11 MB
- Stars: 282
- Watchers: 13
- Forks: 174
- Open Issues: 34
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Citation: CITATION.cff
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README
--------------------------------------------------------------------------------
# DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
[](https://github.com/deepmodeling/dpgen/releases/)
[](https://doi.org/10.1016/j.cpc.2020.107206)
[](https://badge.dimensions.ai/details/doi/10.1016/j.cpc.2020.107206)
[](https://anaconda.org/conda-forge/dpgen)
[](https://pypi.org/project/dpgen)
DP-GEN (Deep Potential GENerator) is a software written in Python, delicately designed to generate a deep learning based model of interatomic potential energy and force field. DP-GEN is dependent on [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit/). With highly scalable interface with common softwares for molecular simulation, DP-GEN is capable to automatically prepare scripts and maintain job queues on HPC machines (High Performance Cluster) and analyze results.
If you use this software in any publication, please cite:
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 253, 107206.
## Highlighted features
+ **Accurate and efficient**: DP-GEN is capable to sample more than tens of million structures and select only a few for first principles calculation. DP-GEN will finally obtain a uniformly accurate model.
+ **User-friendly and automatic**: Users may install and run DP-GEN easily. Once successfully running, DP-GEN can dispatch and handle all jobs on HPCs, and thus there's no need for any personal effort.
+ **Highly scalable**: With modularized code structures, users and developers can easily extend DP-GEN for their most relevant needs. DP-GEN currently supports for HPC systems ([Slurm](https://slurm.schedmd.com/), [PBS](https://www.openpbs.org/), LSF and cloud machines), Deep Potential interface with DeePMD-kit, MD interface with [LAMMPS](https://www.lammps.org/), [Gromacs](http://www.gromacs.org/), [AMBER](https://ambermd.org/), Calypso and *ab-initio* calculation interface with [VASP](https://www.vasp.at/), [PWSCF](https://www.quantum-espresso.org/), [CP2K](https://www.cp2k.org/), [SIESTA](https://departments.icmab.es/leem/siesta/), [Gaussian](https://gaussian.com/), Abacus, [PWmat](http://www.pwmat.com/), etc. We're sincerely welcome and embraced to users' contributions, with more possibilities and cases to use DP-GEN.
## Download and Install
DP-GEN only supports Python 3.9 and above. You can [setup a conda/pip environment](https://docs.deepmodeling.com/faq/conda.html), and then use one of the following methods to install DP-GEN:
- Install via pip: `pip install dpgen`
- Install via conda: `conda install -c conda-forge dpgen`
- Install from source code: `git clone https://github.com/deepmodeling/dpgen && pip install ./dpgen`
To test if the installation is successful, you may execute
```bash
dpgen -h
```
## Workflows and usage
DP-GEN contains the following workflows:
* [`dpgen run`](https://docs.deepmodeling.com/projects/dpgen/en/latest/run/): Main process of Deep Potential Generator.
* [Init](https://docs.deepmodeling.com/projects/dpgen/en/latest/init/): Generating initial data.
* `dpgen init_bulk`: Generating initial data for bulk systems.
* `dpgen init_surf`: Generating initial data for surface systems.
* `dpgen init_reaction`: Generating initial data for reactive systems.
* [`dpgen simplify`](https://docs.deepmodeling.com/projects/dpgen/en/latest/simplify/): Reducing the amount of existing dataset.
* [`dpgen autotest`](https://docs.deepmodeling.com/projects/dpgen/en/latest/autotest/): Autotest for Deep Potential.
For detailed usage and parameters, read [DP-GEN documentation](https://docs.deepmodeling.com/projects/dpgen/).
## Tutorials and examples
* [Tutorials](https://tutorials.deepmodeling.com/en/latest/Tutorials/DP-GEN/): basic tutorials for DP-GEN.
* [Examples](examples): input files in [JSON](https://docs.python.org/3/library/json.html) format.
* [Publications](https://blogs.deepmodeling.com/papers/dpgen/): Published research articles using DP-GEN.
* [User guide](https://docs.deepmodeling.com/projects/dpgen/en/latest/user-guide/): frequently asked questions listed in troubleshooting.
## License
The project dpgen is licensed under [GNU LGPLv3.0](./LICENSE).
## Contributing
DP-GEN is maintained by [DeepModeling's developers](https://docs.deepmodeling.com/projects/dpgen/en/latest/credits.html). Contributors are always welcome.