Sets the default pbc to t t t when writing dataset

stfc / 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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Closed dave452 closed 1 year ago

dave452 commented 1 year ago

Sets the default pbc to t t t when writing dataset. Maybe should try to read the pbc from the file

ElliottKasoar commented 1 year ago

Should we add something like:

Frame(
    pbc=atoms.get_pbc(),
    lattice=atoms.cell,
     ...
)

to use any information we already have?

alinelena commented 1 year ago

Should we add something like:
Frame(
    pbc=atoms.get_pbc(),
    lattice=atoms.cell,
     ...
)
to use any information we already have?

that may be a good idea