Some phases cannot be computed with the PS Lib

[ZGainsforth]

I notice that there is no low cutoff pseudo for oxygen in the PS library. Since O is a common element, this means that any phase which has O in it cannot be computed using the PS Lib low cutoff pseudos. Similarly, V, is not present in the high cutoff version. Therefore, it is not possible to calculate VxOy compounds using either version of PS lib.

I would suggest that if an element is missing from either low or high, the pseudo from the other version of the library should be substituted, and the cutoffs automatically adjusted.

Alternately, the ability to select an arbitrary pseudo would allow the user more flexibility.

Steps to reproduce:

1. Make a geometry with V and O.
2. Select elements.
3. Select PS Lib.
4. O will be red, and V will be green.
5. Switch cutoff from low to high.
6. Now O will be green but V will be red.

[Moona-bajwa]

same issue and don't know how to resolve it.. if you resolved it share please

[ZGainsforth]

I didn’t solve it but a workaround is to edit the input file manually. You can hit the run button and the input files are generated and a dialog appears to select the number of processors. Leave the dialog open while you edit the input file. Then continue and it will run with the edited input file.

[Moona-bajwa]

it worked !!! Thank you so much🤗

…

On Wed, 31 Mar 2021 at 00:04, Zack Gainsforth ***@***.***> wrote: I didn’t solve it but a workaround is to edit the input file manually. You can hit the run button and the input files are generated and a dialog appears to select the number of processors. Leave the dialog open while you edit the input file. Then continue and it will run with the edited input file. — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#5 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ATO5FMFRJMPLDLUF2KIW44TTGIOFTANCNFSM4RLFVIIQ> .