Closed chiang-yuan closed 1 year ago
Let me add one thing. Even if CHGCARs of R2SCAN calculations are not ready yet, the task_ids
are still supposed be available right? Looks like the pipe between this function and the database is broken 😢 (I have ensured mp_api
is up-to-date)
Hi @chiang-yuan, sorry for such a delayed response. Have been traveling.
This is indeed a bug. task_ids
should definitely be populated. I will take care of fixing this.
@chiang-yuan, looks like things are okay under the hood. This is actually just due to the fact that the R2SCAN calculations that data is pulled from are optimizations and not statics. If you instead search with CalcType.R2SCAN_Structure_Optimization
you will get the correct task_id
values.
Thanks @munrojm ! I did pull out some data from the optimization calculation type. As for mpr.charge_density.search
outputting Ba6B12O24
if the task_ids
is empty, I added a line to check the length of task_ids
list before feeding them into mpr.charge_density.search
. Is the default output Ba6B12O24
of mpr.charge_density.search
desirable or intentional? Perhaps we need a foolproof (although nobody will intend to send an empty request to api...)
Hi MP team!
I try to use the following code to pull out CHGCARs and their associated TaskDoc, ChgcarDoc. It works perfectly for
calc_types=[CalcType.GGA_Static, CalcType.GGA_U_Static]
calculations. However, when I try to usecalc_types=[CalcType.R2SCAN_Static, CalcType.R2SCAN_U_Static]
. Thetask_ids
is empty. Do we have CHGCARs of R2SCAN calculations available yet?Also if I feed empty
task_ids
intompr.charge_density.search
, the function will not yield any error message, and this snippet will all print outmp-1920798
at the second print, which is not associated with any entry in thematerials_ids
. (I was looping over "Cl" compounds but it gives me 'Ba6B12O24')