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Would anyone like to test my package for crystallography?

Posted 1 month ago
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In the process of publishing my Mathematica package in a journal (Journal of Applied Crystallography), I need a couple of short reports from independent users – see the extract below.

If you are submitting an article to the Computer Programs category, you should provide brief reports from two independent users (i.e. users who are not colleagues or close collaborators of the authors) that confirm the usefulness of the program and the adequacy of the documentation. These reports will be used only during the review process and will not be published.

It is a package for doing basic crystallography-related operations in Mathematica. If anyone would like to try it out and play a little with the documentation to see that it works, and send a short report back to me, it would be much appreciated.

You can get the package from GitHub.

Edit: typo.

4 Replies

Just a small comment: it is marked as compatible with Mathematica 10.0+ in the PacletInfo file, however, it does not actually work with that version, and there are glitches in the display of the documentation. It would be nice to indicate a true compatibility version.

A tip for your Kernel/init.m: it may be nicer not to hardcode the path as $UserBaseDirectory/Applications. What if e.g. a sysadmin wants to install it system-wide in $BaseDriectory? You can use the following directly:

Get["MaXrd`Core`Definitions`"]
Get["MaXrd`Core`AutoComplete`"]

The auto-completion code is made conditional on v11.3, but after a quick inspection, it seems it should work all the way back to v10.0. However, you may want to make it conditional on $Notebooks.

It looks like a nice and polished package! Unfortunately, I don't have the domain expertise to write a report that would be acceptable for the journal.

Posted 1 month ago

Thank you very much for the comment! Could you elaborate on which functions did not work in version 10.0 (alternatively, how you found out), and what was the glitching in the documentation?

I will see to the other things you mentioned immediately.

This is what I see in 10.0 vs 11.3. I'm not saying you should support 10.0 (probably not worth it), just that it may be useful to indicate the minimum requirements.

enter image description here

Posted 1 month ago

I have found that the auto-complete code also works with version 10.0, as you say, but if I have Get["MaXrd`Core`AutoComplete`"] in the MaXrd/Kernel/init.m file and the package is loaded on startup with

<< MaXrd`

in the Mathematica/Kernel/init.m file, there will either be error messages or other functions will break. For instance, calling $MaXrdChangelog will give the error: LinkOpen::linke: Specified file is not a MathLink executable..

Regarding the glitches in the documentation: When building the documentation with Mathematica 11.3 it creates boxes such as TemplateBox[{6}, "Spacer1"] which seem to be new to that version. I have found that building the package/documentation with an earlier Mathematica version in Eclipse (through the Wolfram Engine Installations in Preferences), the result will be fine.

Finally, it seems the lowest compatible version is 10.3. I had made use of functions such as StringContainsQ and UpTo which were “too new”.

Thank you again for the useful feedback!

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