Closed JosePizarro3 closed 2 months ago
Changes Missing Coverage | Covered Lines | Changed/Added Lines | % | ||
---|---|---|---|---|---|
src/nomad_neb_workflows/schema_packages/neb.py | 16 | 27 | 59.26% | ||
<!-- | Total: | 16 | 27 | 59.26% | --> |
Totals | |
---|---|
Change from base Build 9642898635: | -16.8% |
Covered Lines: | 34 |
Relevant Lines: | 49 |
Changes Missing Coverage | Covered Lines | Changed/Added Lines | % | ||
---|---|---|---|---|---|
src/nomad_neb_workflows/schema_packages/neb.py | 14 | 27 | 51.85% | ||
<!-- | Total: | 14 | 27 | 51.85% | --> |
Totals | |
---|---|
Change from base Build 9642898635: | -20.9% |
Covered Lines: | 32 |
Relevant Lines: | 49 |
@u-gajera @schumannj These are some of the changes adding the total energy difference extraction for migration barriers. I hope the code is understandable enough. I will merge if you agree, so please, check it out.
I am trying to fix the testing, as of now it is not possible to check and resolve the referenced entries.
I will add some notes on how to add this repo into your local NOMAD so you can debug properly in the Discussions menu.