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janus
collection of scripts to train and generate data for machine learnt interatomic potentials
BSD 3-Clause "New" or "Revised" License
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Extend lammps inputs
#56
Closed
ElliottKasoar
closed
1 year ago
ElliottKasoar
commented
1 year ago
Depends on #43 (may require rebasing)
Converts current lammps Iterable inputs to lists of strings to reduce ambiguity, as strings are also Iterable
Adds list typing for all integrator-specific inputs, to allow, for example, different
tdamp
values for different temperatures
Adds limited validation for lengths of lists to ensure temperatures, integrators and numbers of steps are the same length
Allows a single value to be passed (or not) for all other inputs, resulting in that value being used for all integrators
Adds new input to allow replication in each dimension
Depends on #43 (may require rebasing)
tdamp
values for different temperatures