Maxwell Dylla
Maxwell Dylla
NonSCFSet overrides the kpoints property of DictSet. There is no reference to user_kpoints_settings in this overridden property
I started a pull request for this issue https://github.com/materialsproject/pymatgen/pull/1427
I'm a relatively light user of atomate and the pmg input sets, but I've spent a lot of time trying to trouble shoot issues similar to this in the last...
I think that the pmg input set from_prev_calc methods are quite useful, but they make the WriteXFromPrev Firetasks kind of redundant. The extra write Firetasks are a source of confusion,...
There has been some worry that pymatgen controls the default calc settings in atomate (#268). I think this is why the WriteXFromPrev Firetasks exist. If each of the vasp Fireworks...
A funny workaround 😉 Just let the model know that it should call final-result after the terminal tool. ``` testing_prompt = """ You are in charge of communication with a...