Load crystal or molecule from file

Question

Load crystal or molecule from file

Closed this issue 2 years ago · 5 comments

Hello,

I am struggling to find a way to load a crystal or molecule from a cube file which does not end with .cube, but with .cub. Of course, the easy way is just to rename the file. I am just wondering if there is an equivalent of "LOAD CUBE ANYFILENAME" for the CRYSTAL/MOLECULE keywords.

Not a huge problem but sometimes just a little bit annoying because some software output the cube file as a .cub and if you can just avoid renaming it, that saves you a tiny bit of time ;-)

Thanks a lot.

Answer 1 · 2021-11-05T08:43:47.000Z

Hi David: that's a very good idea - I often have the same problem. It may take a while because I'm busy with other stuff but I'll try to put it in soon.

Answer 2 · 2021-11-05T08:48:05.000Z

Thanks for your quick answer and thanks a lot for this nice package ;-)

Answer 3 · 2022-02-04T23:43:37.000Z

Hi David: I've just implemented this change - sorry for the wait. See: https://aoterodelaroza.github.io/critic2/manual/crystal/#files-with-other-extensions and https://aoterodelaroza.github.io/critic2/manual/molecule/#files-with-other-extensions . If you have some time, could you please give it a spin with one of your cub files? Thanks!

Answer 4 · 2022-02-16T10:03:19.000Z

I'll tentatively close this issue. Feel free to reopen.

Answer 5 · 2022-02-16T12:22:21.000Z

Dear Alberto,

Sorry for not answering your message earlier. Thanks for implementing this! I will give it a try and let you know!

Best,

David