Merging Connor's fork with base repo - #1
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cjtweedie wants to merge 10 commits into
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…d mroe descriptive output file, cleaned up comments
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Hey Rohan, feel free to have a look over the changes I've made and edit as you see fit. Mostly small stuff and additions of lots more NEB test data. One of the bigger changes was to the
mlip-neb --comparecommand, to:a) output the raw mlip image energies & reaction coordinates, for external/more detailed comparison
b) fix some behaviour where it was not recognising the directory paths generated by the default
mlip-nebcommand; it expected/results/'model_name'/raw/instead of just/results/raw/, and also was incorrectly assigning path variablesOtherwise should be a fairly clean merge!
Cheers,
Connor