LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP
We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMM...
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| Veröffentlicht in: | Computer physics communications Jg. 286; S. 108667 |
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| Format: | Journal Article |
| Sprache: | Englisch |
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United States
Elsevier B.V
01.05.2023
Elsevier |
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| ISSN: | 0010-4655, 1879-2944 |
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| Abstract | We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al.
Program title: LAVA
CPC Library link to program files:https://doi.org/10.17632/6grh8x4hgt.1
Licensing provisions: BSD 3-Clause License
Programming language: Python
Nature of problem: This program provides user-friendly and high throughput calculations for material properties via two widely-used LAMMPS and VASP code.
Solution method: LAVA can prepare the input scripts, extract, calculate and even plot the material properties from molecular dynamics simulations and density functional calculations together with bash and python scripts. |
|---|---|
| AbstractList | We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al.
Program title: LAVA
CPC Library link to program files:https://doi.org/10.17632/6grh8x4hgt.1
Licensing provisions: BSD 3-Clause License
Programming language: Python
Nature of problem: This program provides user-friendly and high throughput calculations for material properties via two widely-used LAMMPS and VASP code.
Solution method: LAVA can prepare the input scripts, extract, calculate and even plot the material properties from molecular dynamics simulations and density functional calculations together with bash and python scripts. Here, we introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al. |
| ArticleNumber | 108667 |
| Author | Chen, Jie Rodgers, Brian Dang, Khanh Fensin, Saryu |
| Author_xml | – sequence: 1 givenname: Khanh orcidid: 0000-0002-9686-4270 surname: Dang fullname: Dang, Khanh organization: Los Alamos National Laboratory, Los Alamos, NM 87544, United States of America – sequence: 2 givenname: Jie surname: Chen fullname: Chen, Jie organization: Los Alamos National Laboratory, Los Alamos, NM 87544, United States of America – sequence: 3 givenname: Brian surname: Rodgers fullname: Rodgers, Brian organization: Colorado School of Mines, Golden, CO 80401, United States of America – sequence: 4 givenname: Saryu surname: Fensin fullname: Fensin, Saryu email: saryuj@lanl.gov organization: Los Alamos National Laboratory, Los Alamos, NM 87544, United States of America |
| BackLink | https://www.osti.gov/servlets/purl/1923635$$D View this record in Osti.gov |
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| CitedBy_id | crossref_primary_10_1039_D5DD00085H crossref_primary_10_1016_j_molliq_2023_123924 crossref_primary_10_1016_j_surfcoat_2024_131154 crossref_primary_10_1108_ILT_04_2024_0116 crossref_primary_10_1016_j_colsurfa_2024_135280 crossref_primary_10_1016_j_egyai_2025_100613 crossref_primary_10_1002_apj_2955 crossref_primary_10_1038_s41524_025_01580_y |
| Cites_doi | 10.1016/j.cpc.2021.108171 10.1103/PhysRevB.84.144108 10.1088/0965-0393/12/4/007 10.1038/s41524-019-0221-0 10.1080/00268979300100371 10.1088/1361-651X/ab7150 10.1186/1758-2946-4-17 10.1002/wcms.1121 10.1007/s11661-017-4053-6 10.1002/jcc.21287 10.1107/S0021889811038970 10.1016/0010-4655(95)00042-E 10.1016/j.commatsci.2018.07.043 10.1088/1361-651X/aabc05 10.1088/0965-0393/18/2/029801 10.1088/0953-8984/14/11/302 10.1103/PhysRevB.68.024102 10.1103/PhysRevB.47.12865 10.1016/j.cpc.2021.108033 10.1088/1361-651X/aa6ecf 10.1103/PhysRevB.63.224106 10.1103/PhysRevB.49.14251 10.1063/5.0005347 10.1038/s41570-022-00416-3 10.1103/PhysRevB.65.104104 10.1103/PhysRevB.49.3109 10.1103/PhysRevB.59.1758 10.1103/PhysRevB.62.3099 10.1016/j.commatsci.2020.110065 10.1016/j.cpc.2019.107042 10.1039/D1DD00005E 10.1080/14786430802206482 10.1103/PhysRevB.47.558 10.1002/pssb.2221120108 10.1088/0953-8984/21/39/395502 10.1524/zkri.220.5.567.65075 10.1016/j.jcp.2014.12.018 10.1016/j.actamat.2021.116980 |
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| SubjectTerms | LAMMPS LAVA, LAMMPS, VASP Material properties MATERIALS SCIENCE MATHEMATICS AND COMPUTING Python wrapper VASP |
| Title | LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP |
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