Skip to content

Fix overlap matrix line formatting in parse_vb.py#2

Merged
davidsousarj merged 1 commit into
davidsousarj:mainfrom
laraujo-1:main
May 20, 2026
Merged

Fix overlap matrix line formatting in parse_vb.py#2
davidsousarj merged 1 commit into
davidsousarj:mainfrom
laraujo-1:main

Conversation

@laraujo-1
Copy link
Copy Markdown
Contributor

The getLine in parse_input.py finds the n-th occurrence of a string. parse_overlaps in parse_vb.py calls it without specifying pos, so it always lands on the first OVERLAP MATRIX OF VB ORBITALS FOR GROUP N in the file.

The getLine in parse_input.py finds the n-th occurrence of a string. parse_overlaps in parse_vb.py calls it without specifying pos, so it always lands on the first OVERLAP MATRIX OF VB ORBITALS FOR GROUP N in the file.
@davidsousarj davidsousarj merged commit 3bc4323 into davidsousarj:main May 20, 2026
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants