Allow saving coordinate trajectory on disk

duartegroup / autodE

automated reaction profile generation

https://duartegroup.github.io/autodE/

MIT License

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Allow saving coordinate trajectory on disk #327

Closed shoubhikraj closed 7 months ago

shoubhikraj commented 7 months ago

Checklist

[ ] The changes include an associated explanation of how/why
[ ] Test pass
[ ] Documentation has been updated
[ ] Changelog has been updated

shoubhikraj commented 7 months ago

@t-young31 I am not quite sure how to implement the initialisation of the optimiser history file. Would be interested to hear if you think there are better ways to initialise the file interface.