oekosheri / gb_code Goto Github PK

Neither Binder nor local Jupyter can import the module, I also tried to install it on my PC, but the error is the same.

In the Test folder, open Usage_of_GB_code.ipynb, and run the 1st block, comment this line: import pandas as pd

run it again, it will simply render ModuleNotFoundError: No module named 'csl_generator'

What's wrong?

It would be nice to have this specified on the README.md so that people know by default whether this works in their current environment
e.g.

Works on Python > x.x

Additionally, this can be specified in the setup.py like si

[options]
python_requires = >= 3.6

The packages was submitted as v1.0.0, but when checking the release tags in this repository there are no tags at all. Can you please create a tag for the current release?

If you need a hand / don't know how to do this please let me know.

Since you are using the README as the documentation and per the following response on the JOSS review:

The reason I added the Jupyter notebooks to this directory is that they technically show the functionality aside from the command line. So I thought that should serve the purpose of testing as well. If I must add the unittest I will but If the notebooks suffice that would be my preference.

I would encourage you to add a link to the Notebook on the README, many people use these as documentation/ways to get started and I think these notebooks do provide a good overview of the package

hi

Thanks for this code to build the grain boundaries. In addition to the cubic, diamond basis do you have updated code for other basis (specially tetragonal)?

I'd highly encourage adding some wording to the README.md to indicate that you are not currently taking contributions e.g.

Thep project is currently under development and at the moment we are not accepting contributions from other users. Shall this change we'll provide detail information on how to contribute to the project.

After I updated matplotlib to 3.1.0 I can not see the images

Hello author, do you have any plan to join hcp structures? This is very important to me. Thank you for your reply.

The paper makes a great case for the package, is there any chance some statement of need can be added to the README (can be a copy-paste from the paper itself)

In the generated VASP POSCAR, elements name are missing. For example:
"#POSCAR written by GB_code
1
19.97084000 0.0 0.0
0.0 22.32807790 0.0
0.0 0.0 22.32807790
120 120
Cartesian"

Here how do we know that 120 atoms correspond to which elements ?