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Han Lin Mai committed Aug 2, 2023
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25 changes: 9 additions & 16 deletions meta.json
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{
"workflow_environment":"pyiron",
"title": "pyiron workflow template",
"title": "pyiron LAMMPS example",
"authors": [
"author1 <email_address>",
"author2 <email_address>"
"Han Mai <h.mai@mpie.de>"
],
"description": "description of what the workflow does",
"description": "Run a lammps calculation in pyiron",
"release": "0.0.1",
"keywords": [
"workflow",
"template",
"keyword1",
"keyword2"
"LAMMPS",
"molecular dynamics",
],
"categories":[
"category1, e.g., continuum/atomistics/experimental",
"catergory2, e.g., continuum/atomistics/experimental"
"category1, atomistics",
],
"steps/codes":[
"step1, e.g., calculation of elastic modulus",
"step1, e.g., basic LAMMPS isothermal calculation",
"code1, e.g., LAMMPS",
"step2, e.g., macroscopic response",
"code2, e.g., DAMASK"
],
"license": {
"softwar1": "license1",
"software2": "license2"
"software1": "GNU Public License Version 2",
},
"publication": [
"publication1",
"publication2"
"Janssen, J., Surendralal, S., Lysogorskiy, Y., Todorova, M., Hickel, T., Drautz, R. and Neugebauer, J., 2019. pyiron: An integrated development environment for computational materials science. Computational Materials Science, 163, pp.24-36."
],
"logo" : "logo_dark.png"
}
2 changes: 0 additions & 2 deletions pyiron/calculation/export.csv

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2 changes: 0 additions & 2 deletions pyiron/resources/lammps/potentials/potentials_lammps.csv

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22 changes: 0 additions & 22 deletions pyiron/resources/lammps/potentials/quip/data_sw

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46 changes: 0 additions & 46 deletions pyiron/resources/lammps/potentials/quip/sw_example.xml

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