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I am going to add some methods to ModelSystem and/or Cell/AtomicCell to make our lives easier during parsing:
ModelSystem
Cell
AtomicCell
from_ase()
to_ase
get_atom_symbols()
AtomsState(chemical_symbol)
@ndaelman-hu @EBB2675 please, feel free to suggest other methods that you think might be interesting as well
The text was updated successfully, but these errors were encountered:
okay, thx for the heads-up! maybe some ideas will come when reviewing the draft
get_atom_symbols(): this one is to pass the AtomsState(chemical_symbol) information to a flat list (as it was originally in the schema).
So you mean that the function returns list[str]?
list[str]
Sorry, something went wrong.
okay, thx for the heads-up! maybe some ideas will come when reviewing the draft get_atom_symbols(): this one is to pass the AtomsState(chemical_symbol) information to a flat list (as it was originally in the schema). So you mean that the function returns list[str]?
yeah
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I am going to add some methods to
ModelSystem
and/orCell
/AtomicCell
to make our lives easier during parsing:from_ase()
: right now we haveto_ase
, but we can define the "from" one.get_atom_symbols()
: this one is to pass theAtomsState(chemical_symbol)
information to a flat list (as it was originally in the schema).@ndaelman-hu @EBB2675 please, feel free to suggest other methods that you think might be interesting as well
The text was updated successfully, but these errors were encountered: