| Name | dpmdtools JSON |
| Version |
1.1.2
JSON |
| download |
| home_page | https://github.com/tysours/DPTools |
| Summary | DPTools: CLI toolkit and python library for working with deepmd-kit. |
| upload_time | 2023-01-17 18:39:26 |
| maintainer | Ty Sours |
| docs_url | None |
| author | |
| requires_python | >=3.6 |
| license | MIT |
| keywords |
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| VCS |
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| bugtrack_url |
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| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
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# DPTools
**D**eep **P**otential **Tools** (DPTools) provides a command-line interface and python library to simplify training and deploying [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit) machine learning potentials (MLPs), also known as ML force fields. The primary goal of DPTools is to condense workflows for training DP MLPs and running atomistic simulations with [LAMMPS](https://www.lammps.org) on HPC systems into a handful of intuitive CLI commands. It is intended for scientists with knowledge of quantum mechanics-based *ab-initio* simulation methods who are interested in effortlessly transitioning to ML-based approaches to greatly increase computational throughput. It requires no prior experience with DeePMD-kit or LAMMPS software, only familiarity with the popular [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/index.html) python package is needed.
## Main Features
* Setup deepmd-kit training sets from VASP output or common ASE formats
* Train ensemble of DP models
* Generate parity plots to assess accuracy of MLP energy and force predictions
* Intelligently sample and select new training configurations from DPMD trajectories
* Easily setup and run different atomistic simulations in LAMMPS:
* Single point energy calculations
* Structure geometry optimizations
* Structure unit cell optimizations
* Molecular dynamics (NVT and NPT ensembles)
* Equations of State and bulk moduli calculations
* Vibratrional/phonon modes using the finite differences approach
* Other common simulation methods available upon request
* Supports Slurm job submission on HPC systems
* Setup and run simulations on thousands of structures with a single command
## Documentation
For detailed descriptions on setting up and using DPTools, visit the [official documentation](https://dptools.readthedocs.io).
## Quick Install
The current stable version (1.0.1) of DPTools can be installed using `pip` with the following command:
~~~
pip install dpmdtools
~~~
To verify that the installation was completed successfully, run the command:
~~~
dptools --version
~~~
## Support
If you are having issues with DPTools, create an issue [here](https://github.com/tysours/DPTools/issues). For more assistance, new feature requests, or general inquiries, feel free to contact Ty at tsours@ucdavis.edu.
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"description": "# DPTools\n**D**eep **P**otential **Tools** (DPTools) provides a command-line interface and python library to simplify training and deploying [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit) machine learning potentials (MLPs), also known as ML force fields. The primary goal of DPTools is to condense workflows for training DP MLPs and running atomistic simulations with [LAMMPS](https://www.lammps.org) on HPC systems into a handful of intuitive CLI commands. It is intended for scientists with knowledge of quantum mechanics-based *ab-initio* simulation methods who are interested in effortlessly transitioning to ML-based approaches to greatly increase computational throughput. It requires no prior experience with DeePMD-kit or LAMMPS software, only familiarity with the popular [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/index.html) python package is needed.\n\n## Main Features\n\n* Setup deepmd-kit training sets from VASP output or common ASE formats\n* Train ensemble of DP models\n* Generate parity plots to assess accuracy of MLP energy and force predictions\n* Intelligently sample and select new training configurations from DPMD trajectories\n* Easily setup and run different atomistic simulations in LAMMPS:\n\t* Single point energy calculations\n\t* Structure geometry optimizations\n\t* Structure unit cell optimizations\n\t* Molecular dynamics (NVT and NPT ensembles)\n\t* Equations of State and bulk moduli calculations\n\t* Vibratrional/phonon modes using the finite differences approach\n\t* Other common simulation methods available upon request\n* Supports Slurm job submission on HPC systems\n* Setup and run simulations on thousands of structures with a single command\n\n## Documentation\nFor detailed descriptions on setting up and using DPTools, visit the [official documentation](https://dptools.readthedocs.io).\n\n## Quick Install\nThe current stable version (1.0.1) of DPTools can be installed using `pip` with the following command:\n\n~~~\npip install dpmdtools\n~~~\n\nTo verify that the installation was completed successfully, run the command:\n\n~~~\ndptools --version\n~~~\n\n## Support\nIf you are having issues with DPTools, create an issue [here](https://github.com/tysours/DPTools/issues). For more assistance, new feature requests, or general inquiries, feel free to contact Ty at tsours@ucdavis.edu.\n",
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