LOBSTER 5.1.1 supports.

[hongyi-zhao]

Hi there,

I noticed that LOBSTER 5.1.1 has been released for a while. So, I wonder whether this package supports it.

Regards,
Zhao

[JaGeo]

What support are you exactly looking for? If new output files have been introduced, we might not have them yet.

[hongyi-zhao]

I mean: new features added since 5.1.0, as shown on page 52 of Lobster_Users_Guide_5.1.1.pdf:

[JaGeo]

@naik-aakash Can you shortly summarize what we are already supporting? I don't recall all latest additions you made to pymatgen. :) Thank you!

[naik-aakash]

Hi @hongyi-zhao , thanks for reaching out to us. Here is the list of updates currently made to pymatgen parsers and pending things that need to be done..

#170 (comment)

This PR lists the things added to pymatgen in last update : materialsproject/pymatgen#4065 (comment)

So basically most of the LCFO analysis files generated can be parsed using pymatgen already, except the ones not checked in the above mentioned issue.

In LobsterPy, currently these files are not automatically analyzed and support will be added in the near future, but may take a while.

Is there anything specific you are looking for from latest LOBSTER outputs?

[JaGeo]

And as always @hongyi-zhao: contributions are welcome.

[hongyi-zhao]

This PR lists the things added to pymatgen in last update : materialsproject/pymatgen#4065 (comment)

If I understand you correctly, it seems that there are still many things to be done:

So basically most of the LCFO analysis files generated can be parsed using pymatgen already, except the ones not checked in the above mentioned issue.

In LobsterPy, currently these files are not automatically analyzed and support will be added in the near future, but may take a while.

From the above description of the PR, I did not intuitively perceive the addition of the functionality you mentioned here.

Is there anything specific you are looking for from latest LOBSTER outputs?

Currently, there are no specific related issues. My graduate student previously mentioned plans to conduct some work based on LOBSTER, but we have not discussed the details yet.

[naik-aakash]

This PR lists the things added to pymatgen in last update : materialsproject/pymatgen#4065 (comment)

If I understand you correctly, it seems that there are still many things to be done:

So basically most of the LCFO analysis files generated can be parsed using pymatgen already, except the ones not checked in the above mentioned issue.
In LobsterPy, currently these files are not automatically analyzed and support will be added in the near future, but may take a while.

From the above description of the PR, I did not intuitively perceive the addition of the functionality you mentioned here.

Is there anything specific you are looking for from latest LOBSTER outputs?

Currently, there are no specific related issues. My graduate student previously mentioned plans to conduct some work based on LOBSTER, but we have not discussed the details yet.

Dear @hongyi-zhao , I am not sure I got your comment. Only thing currently not being able to read by pymatgen are IMOFELIST.lobster and MOFECAR.lobster files generated by LOBSTER v5.1.1 and plotting of the data in these files.

Can you please elaborate on what functionality you would like LobsterPy to have related to analyzing new files generated by v5.1.1 ? Just asking so that we can prioritize those additions in near future

[hongyi-zhao]

Dear @hongyi-zhao , I am not sure I got your comment. Only thing currently not being able to read by pymatgen are IMOFELIST.lobster and MOFECAR.lobster files generated by LOBSTER v5.1.1 and plotting of the data in these files.

Can you please elaborate on what functionality you would like LobsterPy to have related to analyzing new files generated by v5.1.1 ? Just asking so that we can prioritize those additions in near future

Thank you for the clarification. I understand now that pymatgen currently can't read the IMOFELIST.lobster and MOFECAR.lobster files from LOBSTER v5.1.1, and LobsterPy doesn't yet have automated analysis for these files.

At this point, I don't have specific requirements for analyzing these new files. My graduate student had mentioned interest in working with LOBSTER, but we haven't discussed detailed requirements yet. When we have a clearer understanding of our needs, I'll create a more specific feature request.

For now, I'd like to know: Are there any workarounds or manual parsing approaches you'd recommend in the meantime if we need to work with these files?

Thank you for your help and for clarifying the current state of development.

[QuantumChemist]

Dear @hongyi-zhao ,

I would say that for a manual workaround in case you would need the IMOFELIST.lobster and MOFECAR.lobster files is to use the usual combination of pandas to parse the data into dataframes and plot it with matplotlib. 😃