Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Summary
Clearer Handling of Magnetic Moments
I have made a few additional clarifications to
pymatgen.io.vasp.sets
, primarily with regards to the handling of magnetic moments as a follow-up to #2301:site["magmom"] = 1
, then convert this to a float whenget_valid_magmom_struct()
is run. Previously, Pymatgen would crash when creating anIncar()
object if the structure had an integer magnetic moment due to the lines below.pymatgen/pymatgen/io/vasp/sets.py
Lines 3102 to 3106 in dd37370
Slight Adjustment to Handling of LASPH Warning
Incar()
object (rather than thesettings
variable) to see ifLASPH
is present. This is more robust.