Brandon Bocklund
Brandon Bocklund
On one hand it's silly that we can pass NEBInputSet to an OptimizeFW, but on the other hand I've also found it useful to be able to override the input...
Those things are all fair. We are in agreement about the 80/19/1, however in my (relatively limited) experience, scientists want to do things their own way or there will always...
It actually doesn't work because OptimizeFW doesn't know to copy over the CONTCAR from the previous calculation if it has parents or `calc_locs` specified. You might suggest to get the...
@kyleniemeyer Sorry, I lost track of this thread. I can review ThermoCodegen!
From #502: What's happening here is that when only vacancies and oxygen are entered as elements PyCalphad is treating CORUNDUM and HALITE as active phases (because there are active species...
I think this is a good idea, but I would like to see it implemented differently. I would suggest either 1) Extract the information you want to add (e.g. `X(phase)`...
@jorgepazsoldanpalma is the change from `Fe2+` -> `Fe+2`, `Fe3+` -> `Fe+3`, `Sb3+` -> `Sb+3` in the `Shishin_Fe-Sb-O-S_slag.dat` database significant? I tried to change just `Sb3+` back to `Sb+3` and the...
> Hi @bocklund ! The changes I made to the species were due to the fact that when the .dat file reads the species as Fe2+ it believes that the...
> The reason why I changed the configuration of the species is because I know the code interprets a number next to a species to be the constituent number and...
**Overall, I think this PR is in a state where it can be tested by users. Please report any bugs here.**