Building a reusable LAMMPS script library

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simulation strategy v0.2.1Model: one script per job type◮ general-purpose scripts stored in central locationPros:◮ script evolution tracked via version control◮ much improved code re-useCons:◮ much weaker connection between job and script
current simulation strategy v0.3Model: one script template per job type◮ create custom script from general-purpose template(similar to building web pages dynamically)◮ run LAMMPS with custom script
Page 1: Pathways to EmploymentCarol Webster
Page 4 and 5: motivationSomething done once will
Page 6 and 7: simulation strategy v0.1Model: one
Page 8 and 9: simulation strategy v0.2Model: one
Page 12 and 13: current simulation strategy v0.3Mod
Page 14 and 15: implementation detailstemplate = sc
Page 16 and 17: implementation detailsfront-end◮
Page 18 and 19: help example 1$ sub.lammpsAvailable
Page 20 and 21: help example 2$ sub.lammps in.lammp
Page 22 and 23: job submission example$ sub.lammps
Page 24: closingLAMMPS script library implem

Building a reusable LAMMPS script library

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