Convert time steps to integer before sending to the simulation engines

mphowardlab / relentless

Computational materials design, with less code.

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Convert time steps to integer before sending to the simulation engines #260

Closed clpetix closed 3 months ago

clpetix commented 3 months ago

When specifying steps or every using scientific notation (e.g., 1e5) the value is a float. This causes an error when running in LAMMPS. We should ensure these values are passed to the engines as integers.

mphoward commented 3 months ago

Fixed in #263