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Use atomlite and stko for databasing and analysis. Add angle term. #12

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merged 24 commits into from
Nov 17, 2023
Merged

Use atomlite and stko for databasing and analysis. Add angle term. #12

merged 24 commits into from
Nov 17, 2023

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andrewtarzia
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@andrewtarzia andrewtarzia commented Nov 11, 2023 •
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Using atomlite allows for databasing. Implementing in the cg_model_test and future projects, but not in first_paper_example.

Using stko for geometry analysis. Cleans up this repository.

Adds a the UFF angle term, which can be used to model linear, trigonal planar, square planar and octahedral complexes.

@andrewtarzia andrewtarzia merged commit 96f72bd into main Nov 17, 2023
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@andrewtarzia andrewtarzia deleted the use_atomlite_stko branch November 17, 2023 17:51
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