franklalalala / autosteper Goto Github PK

As one may notice, in most test folders, there is a nowhere popped from dpdispatcher.log with 0kB size.
Although this will not affect performance, it's extremely annoying, and currently, I have not found out why this happened.
Let me know if you have any suggestions.

Currently, the auxiliary files in this project is disordered.
Several auxiliary project files need to be changed.

• The change log is proposed to use the release-please github action.
• The pyproject set a limit on the size of project files, therefore some crucial test files have been deleted.
• The installation procedure needs to be optimized with setup.py, etc. The optimal scenario is to install with a single commandline.
• The doc file could be decorated with Sphinx.

I believe these code optimization could promote AutoSteper to a broader userbase.

Currently, visualization of low-energy isomers heavily depends on the scatter plot. It’s separated from the Schlegel diagram.

For a better visualization experience, Bokeh is recommended to tighten two kinds of figures together. That is if one hovers over a marker in a scatter plot figure, its Schlegel diagram will pop up. See the example in Chemplot.