lanl / lanl/PYSEQM

Is phosphorus supported?

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Python
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Description

I get

```
Error from diat.py, overlap matrix
Some elements are not supported yet
```

when trying to use a molecule with phosphorus. Is there a work-around? Thanks.

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Research direction

Start by inspecting the error path named in diat.py, especially the overlap matrix handling, and trace how supported elements are determined. Confirm whether phosphorus can be handled and identify a documented workaround or the required support change; a phosphorus-containing molecule should no longer produce the unsupported-elements error.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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