Why?
We need a dedicated documentation of mindlessgen to draw all explanations, possible features, etc. away from mindlessgen.toml and README.md towards an actual documentation.
What should be in there?
- Enhanced explanation for each CLI flag/
.toml file entry
- Examples:
- Most simplified run types with more or less default settings
- Use cases for specific purposes:
- Isomerization
- E.g., only organic systems (generation of pseudo-biomolecules, as approached by @lukaswittmann)
- Ternary oxide clusters
- Actinide metal complexes
- Limitations of
mindlessgen
- Very wide atom number range
- Very large systems (> 60 atoms)
- ...
How?
We could take inspiration from xtb, BayBE (probably best fit as it's Python), or CREST.
Why?
We need a dedicated documentation of
mindlessgento draw all explanations, possible features, etc. away frommindlessgen.tomlandREADME.mdtowards an actual documentation.What should be in there?
.tomlfile entrymindlessgenHow?
We could take inspiration from xtb, BayBE (probably best fit as it's Python), or CREST.