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.

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

Generic HF calc type #876

Merged
merged 2 commits into from
Oct 31, 2023
Merged

Generic HF calc type #876

merged 2 commits into from
Oct 31, 2023

Conversation

jmmshn
Copy link
Contributor

@jmmshn jmmshn commented Oct 30, 2023

Added a generic calc type for HF calculations.
Currently, the calc type checker just checks the setting against some stander Hybrid functional settings.
If none match, the run_type checker will move on and categorize the calculation as a run_type:"PBE".

This creates a "HFCus" category for custom HF calculations.
The most obvious usage case is when users set AEXX to match the band gap of a material.

@codecov-commenter
Copy link

codecov-commenter commented Oct 30, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (ebbe8d5) 91.36% compared to head (b32f210) 78.99%.

Additional details and impacted files
@@             Coverage Diff             @@
##             main     #876       +/-   ##
===========================================
- Coverage   91.36%   78.99%   -12.37%     
===========================================
  Files         138       75       -63     
  Lines       12748     4213     -8535     
===========================================
- Hits        11647     3328     -8319     
+ Misses       1101      885      -216     
Files Coverage Δ
emmet-core/emmet/core/vasp/calc_types/enums.py 100.00% <100.00%> (ø)

... and 77 files with indirect coverage changes

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@munrojm munrojm merged commit fc7b5a8 into materialsproject:main Oct 31, 2023
10 checks passed
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.

None yet

3 participants