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Add some methods for the cell #136

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JosePizarro3 opened this issue Sep 27, 2024 · 2 comments · May be fixed by #140
Open

Add some methods for the cell #136

JosePizarro3 opened this issue Sep 27, 2024 · 2 comments · May be fixed by #140
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new feature New feature or request

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@JosePizarro3
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JosePizarro3 commented Sep 27, 2024

I am going to add some methods to ModelSystem and/or Cell/AtomicCell to make our lives easier during parsing:

  • from_ase(): right now we have to_ase, but we can define the "from" one.
  • get_atom_symbols(): this one is to pass the AtomsState(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

@ndaelman-hu
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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]?

@ndaelman-hu ndaelman-hu added the new feature New feature or request label Sep 27, 2024
@JosePizarro3
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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

@JosePizarro3 JosePizarro3 linked a pull request Sep 27, 2024 that will close this issue
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