Jgreer/docs #36
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Jgreer/docs #36
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…plotting before comparing ensembles
…ores light atoms now#
…dated workflow running
… into jgreer/het_metrics
…ontents of workflow pkl file(s)
…ment the CES, DRES and maybe HES. Possibly also JS on conformation indices in future
…kl and plot heatmap with labels. Next step is testing scripts
…up to 1000 conformations via MD to MD. Next step is testing with latent-space-derived clustering workflows. Then test MD vs latent. Then scale up clustering workflow implementations. Which itself will scale up JS-d tests
…ODO for latent clustering output plot which has useless labels. Next will fix hetenseble when applied to latent-space-derived ensembles which is failing due to assertion of length 1 in het_ensemblecomparison.py
… to trajfile_dir and topfile
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Test merge should generate a docs site. Then merge should be shelved until happy to merge development to main