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main: 92%

Ran 19 Feb 2025 02:26PM UTC

Files 33

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Committed 19 Feb 2025 02:16PM UTC coverage: 94.122% (-0.1%) from 94.229%

Job # 13414693455.1

Build Type

push

github

Committed by

web-flow

Commit Message

Add NEB (#393)

* Refactor setting minimize_kwargs

* Add NEB calculation

* Add interpolation options

* Add NEB CLI

* Write NEB results

* Fix reading NEB band

* Fix NEB band structures input

* Fix NEB band structures input

* Fix NEB CLI

* Catch pymatgen error

* Update docs

* Add steps option for NEB

* Fix docstrings

* Update docs for NEB

* Log choice of interpolator

* Rename parameter for wrting band

* Add tests for NEB

* Add NEB CLI command to README

* Use default neb_kwargs

* Tidy setting interpolator and docstrings

* Fix read_kwargs docstrings

Run Details

2594 of 2756 relevant lines covered (94.12%)

0.94 hits per line

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README BADGES
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Source Files on job run-3.11 - 13414693455.1

stfc / janus-core / 13414693455 / 1 92% main: 92%

README BADGES x

Markdown

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Source Files on job run-3.11 - 13414693455.1

stfc / janus-core / 13414693455 / 1
92%
main: 92%

README BADGES
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