Fix failure to scrape magres files with more than 100 atoms #197
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Outdated suggestions cannot be applied.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.
CASTEP magres files store magnetic shielding information in the form:
Where O is the element and 99 is a numerical index. When that index reaches 100, the space after the O is lost, resulting in a line like:
Applying Python's split function to each line therefore yields:
The second list is one element shorter, which resulted in one element of the magnetic shielding being ignored for indices above 99.
magres_scraper
now takes the last 9 elements, instead of all elements after the first 3.