Comments (6)
Recently with the new and temporary students (that are also rather inexperienced with using cli etc.) I think a lot about user friendliness. So I thought maybe it is a good idea to have a default functionality for each lobsterpy feature e.g.
lobsterpy plotdos
will automatically do something likelobsterpy plotdos --elements [list of atoms from POSCAR]
instead of throwing an error. The default should be chosen in a way to get most out of it with minimum complexity (e.g. in case of the DOS plotting elementwise DOS is more common than plotting orbitalwise DOS and also maybe easier to comprehend for beginners (I'm not sure about the last part, but when I learned this stuff a good while ago, this was true for me)). Since I try to improve my programming skills in python (and C++) anyways by doing exercises on the weekend or so, I thought maybe I could implement it the next WE, if you (@JaGeo and @naik-aakash) are ok with this?
Yes, sure! it is fine with me as well. Just wanted to say, this should not be an issue once the documentation is updated and also lot of cleaning in the cli module will be done soon. So restructuring will happen that will lead to properly showing specific options pertainting to each command. Now it is a bit messy leading to confusion.
Also, wanted to add lobsterpy plotdos --elementdos
already generates a plot based on all elements in the structure. I agree the documentation at the moment is not up to date, making it harder to find. So maybe setting this arg as default is an option.
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This is addressed now in #172, I have now set plot-dos
arg to show total and element dos as default.
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@naik-aakash @JaGeo
I found some time to write a proper GUI https://github.com/QuantumChemist/LobsterPyGUI/tree/main that runs on the BAM VDI (not on the sv servers because of the GLIBC version, but the IT wants to change from RD to those VDI anyways, so I didn't bother with this). The GUI is still only intended for beginners :)
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Yes, sure.
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This is addressed now in #172, I have now set
plot-dos
arg to show total and element dos as default.
Oh thank you! I kinda failed, LobsterPy was not doing what I wanted.. Gonna check out how you managed that :)
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But I'm not referring to the documentation at all :)
It's really more like beginners being very perplex when an error is thrown and from what I observed, the learning curve is a bit better when each feature had some defaults and at least give some kind of output that they can look at etc.
I talk to you, Aakash @naik-aakash , the next few days about these defaults in case you have already started with something :)
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Related Issues (20)
- Information on how to run the tests HOT 6
- Suggestions for JOSS paper HOT 4
- Add arg that allows to change default cutoff_icohp in BatchStructureGraphs
- Batch featurizer breaks down when gz file for POSCAR does not exist
- Improve help doc-string for create-inputs cli and add example
- Consider improvements to reducing testing time HOT 2
- Update pytest durations file
- `lobsterpy plot-automatic-ia -orbplot` does not work HOT 6
- Lobsterpy does not work if only POSCAR.lobster exists
- Automatic anlysis does not work in cli for spin polarized computations HOT 1
- Orbital contributions should be summed by orbital type HOT 2
- Fatband plots
- Large number of environments break the automatic plot HOT 1
- Plot does not save png correctly
- Code of conduct HOT 2
- Speed up installation
- Tests for multi-center bonding plotting features
- Edge features from LobsterNeighbors
- Reduce warnings raised during calc quality analysis
- import of `typing` causing issues for down stream installs HOT 12
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