Author Topic: some remarks  (Read 6687 times)


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some remarks
« on: April 14, 2008, 01:41:34 PM »

I've been using tmoleX now for a while.
So, first of all, thanks for the nice gui!

Secondly, some remarks:

1) I don't like that it creates a "Jadedir" directory in my home directory, this is annoying.
2) when I save a job, it saves it twice.
3) in the "start job" tab, you should have the option to just "save" besides "save and run".
this is useful when you want to run the calculation elsewhere (in my case: always)
4) it would be nice if any subdirectory of the project would be treated as a job case, regardless of its name.
then you can e.g. copy a directory with a calculation back to your project an analyze the results.
5) It would be nice to be able to see more details about a particular basis set.
6) The "Basis functions" window in the "Atomic attributes" tab is too small, it only fits 3 digits, so basis sets larger than 999 are displayed incorrectly.

« Last Edit: April 14, 2008, 01:43:39 PM by steabert »