Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

parse structure with kindnames #6

Open
zhubonan opened this issue May 7, 2020 · 0 comments
Open

parse structure with kindnames #6

zhubonan opened this issue May 7, 2020 · 0 comments

Comments

@zhubonan
Copy link
Owner

zhubonan commented May 7, 2020

CASTEP will displace the atoms as [SPECIES]:[LABEL] in both the castep file and geom file. These names should be parsed into element and kind names by the parser.

At the moment, calculation with tags (e.g kindname != symbol) will fail when trying to parse geometry optimisation results.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@zhubonan