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remove badelf's copy of acf 🧝 #573

Merged
merged 2 commits into from
Jan 3, 2024
Merged

remove badelf's copy of acf 🧝 #573

merged 2 commits into from
Jan 3, 2024

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jacksund
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there were only 2 differences between our files:

  1. how we filter off warnings
  2. how we set the empty atom. In yours, you assume He (what I used to do). In mine, I determine the missing element and determine that it is the empty

@jacksund
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@SWeav02 this PR is ready for review

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This looks fine to me. The only other thing I remember changing was the line chgcar_empty_filename = directory / "CHGCAR_empty" to chgcar_empty_filename = directory / "CHGCAR_electride". I think we ought to change the nomenclature for all of the instances of GHCAR_empty or ELFCAR_empty because to me it implies some sort of empty structure or file. I'll open an issue about this.

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jacksund commented Jan 3, 2024

sounds good. There might be a better option that fits both cases. You're right about _empty being misleading + I avoided _electride bc that might not catch all use-cases with empty atoms. Maybe _w_empty_atoms -- make it verbose and clear?

@jacksund jacksund merged commit edae53a into main Jan 3, 2024
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@jacksund jacksund deleted the fix-acf branch January 3, 2024 16:22
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badelf and bader ACF classes need merged
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