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Allow custom cmdargs for lammps object #46

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merged 4 commits into from
Oct 14, 2022
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Leimeroth
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Allows to add a cmdargs str to the MD block that is passed to the lammps object. This in turn allows to use accelerator packages for lammps, f.e. -sf intel or -sf kokkos

Also attempts to fix issues with potentials like MTP which only use "* " as pair_coeff str by adding it directly to the list. The prrevious implementation tried to pass the str '["", "*"]' to lammps which obviously does not work.

@srmnitc srmnitc self-requested a review October 14, 2022 09:05
@srmnitc srmnitc merged commit 56b19c9 into ICAMS:master Oct 14, 2022
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