stfc / janus-core / 13414693455

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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

221 of 237 new or added lines in 9 files covered. (93.25%)

2594 of 2756 relevant lines covered (94.12%)

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