Can't use Keyword Arguments in pyprocar.bandsplot

[ThoCheChen]

Hi pyprocar developers,

I had just installed pyprocar v6.1.4 and was going through the band structure tutorial in this link: https://romerogroup.github.io/pyprocar/user-guide/bands.html

However I encountered several issues, such as not being able to specify the keyword arguments. For example, when using pyprocar.bandsplot, I can't specify outcar='OUTCAR' and kdirect=False as I will get KeyError: 'outcar' or KeyError: 'kdirect'.

Also, pyprocar.bandsplot only searches for PROCAR and setting procar='random_name' will also lead to error.

pyprocar.filter('PROCAR','PROCAR-up',spin=[0]) pyprocar.filter('PROCAR','PROCAR-down',spin=[1]) pyprocar.bandsplot('PROCAR-up',...) #The program will not read 'PROCAR-up'

Can you help me with this issue?

[lllangWV]

Hello!

I apologize, in the most recent version we changed the method how to plot the spin up and down channels. I forgot to update this part of the documentation. I will update it today. I recommend you to look at the example gallery, there are examples for the plotting of spin-polarized calculations.

To plot the channels separately use the following: pyprocar.bandsplot(code='vasp',dirname='bands',mode='plain', spins=[0]) # plots the spin up channel pyprocar.bandsplot(code='vasp',dirname='bands',mode='plain', spins=[1]) # plots the spin down channel

code specifies the DFT code you are using. dirname specifies the directory of the calculation

To plot the channels together use the following: pyprocar.bandsplot(code='vasp',dirname='bands',mode='plain', spins=[0,1])

Another option is to use an older version pyprocar==5.6.6, then the code you used should work. Here is the documentation for version 5.6.6: https://romerogroup.github.io/pyprocar5.6.6/

Logan Lang

[ThoCheChen]

Hi Logan,

Thank you for getting back to my question.

So how about other flags like the one I mentioned kdirect=False for v6.1.4? I obtained KeyError when setting that flag.

[ThoCheChen]

Hi Logan,

I have just tried the older version pyprocar v5.6.6 and I can use the flags as mentioned earlier. But I hope that the developer team can include these flags also in future versions.

Thank you.

[ahromero]

ThoCheChen

Thanks for your interest.. we are in the process of having a major release, with more functionalities, better interface and hopefully even easier to use…. This should happen in the next few weeks

Thanks

__::::__ Prof. Aldo Humberto Romero Director Research Computing, West Virginia University Eberly Family Distinguished Professor Fellow American Physical Society Editor Physica B, Assistant Editor EPJB, Editor Frontiers in Physics Section Editor Papers in Physics Member of the Editorial Board of “Materials” and “Symmetry Physics”

Physics and Astronomy Department West Virginia University 135 Willey Street, PO Box 6315 111 White Hall Morgantown, WV 26506 Phone: 304-293-6317 Fax: 304-293-5732 email: @.***

From: ThoCheChen @.> Date: Sunday, September 24, 2023 at 11:11 AM To: romerogroup/pyprocar @.> Cc: Subscribed @.***> Subject: Re: [romerogroup/pyprocar] Can't use Keyword Arguments in pyprocar.bandsplot (Issue #131)

Hi Logan,

I have just tried the older version pyprocar v5.6.6 and I can use the flags as mentioned earlier. But I hope that the developer team can include these flags also in future versions.

Thank you.

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