xyttyxy / sigb_scripts Goto Github PK

Before this repo was created there were scripts flying around for calculating insertion energies, doing convergence tests, etc. These should be brought under source control.

analysis now has only energetics-related stuff. neighbor list building only uses geometry but it also falls under analysis. maybe we should refactor the code into:

1. calculations, for setting up and running long, intensive calculations; these normally require compute clusters
2. analysis, for lightweight post-processing that involve information from a lot of places, but the calculations can be run locally.
3. workflows/pipelines, linking the two together.
4. I can also see a plotting module being required down the road.

1. gb_conv in fact is not limited to gb but it is any 'reference' calculation that cannot be divided by the number of atoms to get a chemical potential. This would be 1. bulk supercell, 2. surfaces, 3. interfaces. Should rename and review.

2. the per aluminum calculation is unnecessarily restrictive. should rewrite to allow normalizing element / formula units to be specified.

currently the calculation directories are specified directly in the analysis.py. since this is under source control it creates redundant commits and diffs. Using a structured input file outside source control is better.