Issue with importing TDB file from TDBDB

[AshoreMrFish]

Dear pycalphad,

I am very new to the pychalad. Currently, I am trying to import a TDB file from TDBDB (Al, Co, Cr, Ni Liu et al. (2016) DOI: https://doi.org/10.1016/j.calphad.2019.101629) and the following error occurs as I am doing so.

ValueError: NI) does not match ['DISORDERED_PART', 'MAGNETIC']

I am not sure how to fix the TDB file. I greatly appreciate your help.

I attached the TDB file and scrip I used.

Thank you
Pycalphad.zip

[richardotis]

Try deleting or commenting out these lines from the TDB:

 TYPE_DEFINITION G IF (AL AND NI) THEN
                   GES A_P_D L12_FCC C_S 2 NI:AL:VA !

 TYPE_DEFINITION G IF (NI) THEN
                   GES A_P_D L12_FCC MAJ 1 NI:NI:VA !

 TYPE_DEFINITION W IF (CR AND AL AND NI) THEN
                   GES A_P_D BCC_B2 C_S,, NI:AL:VA !
				   
 TYPE_DEFINITION W IF (CR AND AL AND CO) THEN
                   GES A_P_D BCC_B2 C_S,, CO:AL:VA !	

 TYPE_DEFINITION W IF (CR) THEN
                   GES A_P_D BCC_B2 MAJ 1 CR:CR:VA !

[AshoreMrFish]

Dear Richard

Thank you for the fix. The TDB file is working.

However, I have some issue with running result of this TDB file.

Here I attached the result of the same composition run by thermal-cal using their Ni-base database and that by pyCALPHAD using this TDB.

I am happy with type of phases and its general shape. However, I found 2 main issues:

1, The pyCALHAD caluculated result show unreasonaable liquid phase at 1600k
2, The pyCALHAD caluculated result show only one type of FCC phase. Is it possible to seperate the FCC #1 and FCC #2?

Thank you for your help.

[richardotis]

1. The liquid phase appearing is a bug. Hopefully it's fixed in the development version due to some recent minimizer improvements like FIX: Gibbs phase rule compliance #470 .
2. We have a feature in development to do this automatically ENH: Workspace API #432 . As a workaround, what you could do today is compute the degree of ordering for FCC, and then color-code the FCC lines based on the degree of ordering.