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We currently have two dictionaries that do the exact same thing, NUMBER_TO_ELEMENTS in MDAnalysis.topology._elements and Z2SYMB in MDAnalysis.topology.tables. These are quasi-identical except the fact that Z2SYMB is a little bit more IUPAC compliant for some of the newer elements (which makes sense since Z2SYMB was added after NUMBER_TO_ELEMENTS).
At the moment, NUMBER_TO_ELEMENTS is used solely for the TOPParser, and could be swapped out for Z2SYMB at nearly no cost.
Describe the solution you'd like
Remove NUMBER_TO_ELEMENTS, this should help us lose a decent chunk of code for free.
Describe alternatives you've considered
Keeping it if we really want it.
The text was updated successfully, but these errors were encountered:
- Fixes#2699
- Changes made in this Pull Request:
- Removes MDAnalysis.topology._elements.py (Remove `NUMBER_TO_ELEMENTS`)
- Switches `NUMBER_TO_ELEMENTS` to `Z2SYMB` in TOPParser
- Adds a more thorough elements test and starts cleaning up tests in anticipation of #2651
Context
We currently have two dictionaries that do the exact same thing,
NUMBER_TO_ELEMENTSin MDAnalysis.topology._elements andZ2SYMBin MDAnalysis.topology.tables. These are quasi-identical except the fact that Z2SYMB is a little bit more IUPAC compliant for some of the newer elements (which makes sense sinceZ2SYMBwas added afterNUMBER_TO_ELEMENTS).At the moment,
NUMBER_TO_ELEMENTSis used solely for the TOPParser, and could be swapped out forZ2SYMBat nearly no cost.Describe the solution you'd like
Remove
NUMBER_TO_ELEMENTS, this should help us lose a decent chunk of code for free.Describe alternatives you've considered
Keeping it if we really want it.
The text was updated successfully, but these errors were encountered: