Metadata-Version: 2.1
Name: dpmdtools
Version: 1.1.1
Summary: DPTools: CLI toolkit and python library for working with deepmd-kit.
Home-page: https://github.com/tysours/DPTools
Maintainer: Ty Sours
Maintainer-email: tsours@ucdavis.edu
License: MIT
Project-URL: Documentation, http://dptools.readthedocs.io/
Project-URL: Source, https://github.com/tysours/DPTools
Project-URL: Tracker, https://github.com/tysours/DPTools/issues
Description: # 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.
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
