There needs to be a way to query existing jobs by the metadata of how they were set up, primarily chemical composition
Unfortunately the criteria here are different than the existing configs and might need to be squishier. Unclear to what extend thermodynamic state needs to be considered
Use cases are i.e.
- Finding existing jobs given a chemical composition and specific number of molecules
- Finding existing jobs given a chemical composition and range of of molecules
Overlaps heavily with #4 and a bit with #124 and #19
I have some incomplete code that tries to get this started
There needs to be a way to query existing jobs by the metadata of how they were set up, primarily chemical composition
Unfortunately the criteria here are different than the existing configs and might need to be squishier. Unclear to what extend thermodynamic state needs to be considered
Use cases are i.e.
Overlaps heavily with #4 and a bit with #124 and #19
I have some incomplete code that tries to get this started