Bringing in examples and tests based on new interface.#11
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marcinmiklitz merged 6 commits intomarcinmiklitz:developmentfrom Jun 8, 2025
Merged
Bringing in examples and tests based on new interface.#11marcinmiklitz merged 6 commits intomarcinmiklitz:developmentfrom
marcinmiklitz merged 6 commits intomarcinmiklitz:developmentfrom
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marcinmiklitz
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lgtm, thanks @andrewtarzia
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As with previous PRs, this is still unlikely to pass all the tests or GH actions because the code base has not been updated. But the tests and examples are equivalent (within numerical error) to before and adhering to them should minimise breaking changes.
Note that the tests that fail in test_molecular seem like genuine changes in the numerical rebuild process. I wonder if changing versions actually has altered some of the math slightly?
This will have to be explored upon code work - note the errors in other tests associated with
ValueError: setting an array element...are the whole reason why pywindow did not work in Python >= 3.9 (a long detour to get here, but I am happy with easier maintenance in the future!)Examples are now in jupyter notebook form and python script form. They do not currently run, but will act as a good test to ensure all outputs are maintained.