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aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.
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Load crystal or molecule from file #48

Closed davidwaroquiers closed 2 years ago

davidwaroquiers commented 2 years ago

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.

aoterodelaroza commented 2 years ago

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.

davidwaroquiers commented 2 years ago

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

aoterodelaroza commented 2 years ago

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!

aoterodelaroza commented 2 years ago

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

davidwaroquiers commented 2 years ago

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