Package: pyiron-lammps
pyiron_lammpsDisclaimerThepyiron_lammpspackage is under development.IdeaThepyiron_lammpspackage is designed to calculate concentration dependent material properties, like the elastic constants, energy-volume curves and phonons for interatomic potentials.It usesmpi4pyfor parallel execution, does not write any files to the file system and does not use any database. With this combination is it one order of magnitude faster than competing software packages for evaluating material properties for interatomic potentials.In contrast to all otherpyiron_*packages,pyiron_lammpsdoes not depent onpyiron_base. Overall the dependencies are designed to be minimal.Exampleimportpyiron_lammpsaspyr# Generate SQS Structurestructure=pyr.generate_sqs_structure(structure_template=pyr.get_ase_bulk("Al",cubic=True).repeat([3,3,3]),element_lst=["Fe","Ni","Cr","Co","Cu"],count_lst=[22,22,22,21,21])[0]# Select Potentialpotential='2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1'df_pot=pyr.get_potential_dataframe(structure=structure,resource_path="/Users/janssen/mambaforge/share/iprpy")df_pot_selected=df_pot[df_pot.Name==potential].iloc[0]# Optimize Structurestructure_opt=pyr.optimize_structure(structure=structure,potential_dataframe=df_pot_selected)# Calculate Elastic Constantselastic_matrix=pyr.calculate_elastic_constants(structure=structure_opt,potential_dataframe=df_pot_selected,num_of_point=5,eps_range=0.005,sqrt_eta=True,fit_order=2)print(elastic_matrix)Featuresgenerate_sqs_structure- generate an SQS structure usingsqsgenerator.get_ase_bulk- create anase.build.bulkstructure.get_lammps_engine- create anLAMMPSinstance, these instances can then be shared between multiple serial calculation.get_potential_dataframe- load dataframe of suitable interatomic potentials for the selected atomistic structure from the NIST database.optimize_structure- optimize thecelland thepositionsof a given structure, while maintaining the cell shape.calculate_elastic_constants- calculate the elastic constants.calculate_elastic_constants_with_minimization- combine the structure optimization and the calculation of the elastic constants.optimize_structure_parallel- optimize a list of atomistic structures all with the same interatomic potential.calculate_elastic_constants_parallel- calculate the elastic constants for a list of atomistic structures.calculate_elastic_constants_with_minimization_parallel- combine the structure optimization and the calculation of the elastic constants for a list of atomistic structures.License and Acknowledgmentspyiron_lammpsis licensed under the BSD license.If you use pyiron in your scientific work,please consider citing:@article{pyiron-paper,
    title = {pyiron: An integrated development environment for computational materials science},
    journal = {Computational Materials Science},
    volume = {163},
    pages = {24 - 36},
    year = {2019},
    issn = {0927-0256},
    doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},
    url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},
    author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},
    keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},
}