Updates to lammps set generators to use with new atomate2 flows#10
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vir-k01 wants to merge 1 commit intomaterialsproject:mainfrom
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Updates to lammps set generators to use with new atomate2 flows#10vir-k01 wants to merge 1 commit intomaterialsproject:mainfrom
vir-k01 wants to merge 1 commit intomaterialsproject:mainfrom
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This PR is part of an effort to include workflows for running LAMMPS via atomate2. The original PR was: materialsproject/pymatgen#4368. A concurrent PR has been opened in atomate2 that has the flows (materialsproject/atomate2#1185), while this PR aims to update the input set generators to match the inputs required there. These changes are based on initial work here: https://github.com/Matgenix/atomate2-lammps. Also tagging in @esoteric-ephemera who helped structure the code in this PR.
Major changes:
Note:
BaseLammpsGeneratorandLammpsForceFieldwhich simplify the handoff of data to the atomate2 flows, while retaining the other generator classes in generators.py and theForceFieldclass in data.py; this was done to not break existing workflows and since these objects serve very different purposes/philosophies.