controller.write_extrapolations_lammps_script and controller.analyse_extrapolations appear to interpret inputs, such as temperatures, differently.
It's not completely clear whether this is a bug with the functions themselves, or if workflow.ipynb simply needs updating to use consistent example inputs and add clarifying comments.
For write_extrapolations_lammps_script, something similar to a .yaml matrix would be preferable, where each combination of the inputs is combined, with an additional option of specific combinations.
Whether this should write to a single .lmp file, as it currently does, or to multiple files, as analyse_extrapolations seems to expect, is worth considering.
It would also be useful if analyse_extrapolations and write_extrapolations_lammps_script shared the same default parameters, e.g. ensembles
controller.write_extrapolations_lammps_scriptandcontroller.analyse_extrapolationsappear to interpret inputs, such astemperatures, differently.It's not completely clear whether this is a bug with the functions themselves, or if
workflow.ipynbsimply needs updating to use consistent example inputs and add clarifying comments.For
write_extrapolations_lammps_script, something similar to a.yamlmatrix would be preferable, where each combination of the inputs is combined, with an additional option of specific combinations.Whether this should write to a single
.lmpfile, as it currently does, or to multiple files, asanalyse_extrapolationsseems to expect, is worth considering.It would also be useful if
analyse_extrapolationsandwrite_extrapolations_lammps_scriptshared the same default parameters, e.g.ensembles