materialsproject/reaction-network

Oversight: `calculate_e_above_hulls` function in `GibbsEntrySet` only works when entries cover whole phase diagram

mattmcdermott opened this issue · 4 comments

mattmcdermott commented

This function doesn't work in situations where you want to initialize a GibbsEntrySet from a list of entries that doesn't span the entire phase space.

Perhaps this should have a restriction / logic to check for this?

mattmcdermott commented

This matters especially for PathwaySolver

mattmcdermott commented

@zhugeyicixin FYI -- this is the bug that you encountered. I need to focus on some other things first but will address as soon as possible!

zhugeyicixin commented

@zhugeyicixin FYI -- this is the bug that you encountered. I need to focus on some other things first but will address as soon as possible!

Thanks, Matt!

mattmcdermott commented

Should be fixed with PR #106