FAIRmat-NFDI / nomad-neb-workflows

A NOMAD plugin containing the section definitions of a standard Nudged Elastic Band (NEB) workflow.
Apache License 2.0
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Energy diffs extraction #2

Closed JosePizarro3 closed 2 months ago

JosePizarro3 commented 2 months ago

@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.

coveralls commented 2 months ago

Pull Request Test Coverage Report for Build 9646736864

Details


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 Coverage Status
Change from base Build 9642898635: -16.8%
Covered Lines: 34
Relevant Lines: 49

💛 - Coveralls
coveralls commented 2 months ago

Pull Request Test Coverage Report for Build 9646870145

Details


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 Coverage Status
Change from base Build 9642898635: -20.9%
Covered Lines: 32
Relevant Lines: 49

💛 - Coveralls