Cannot run without input

[Gabrielgerez]

I would expect that MRChem could be run without input so that a dummy empty calculation can be run. This would be useful for debugging or test runs where the input file is practically unneeded. As it is now if one tries to run a calculation without an input file the code crashes.

[stigrj]

So you want the official mrchem.x to be a "hello world" program if no input is given?

$ bin/mrchem.x
No input given!

[stigrj]

Or better :slightly_smiling_face: :

$ bin/mrchem.x
42

[stigrj]

Or do you want it to be able to do some semi-useful work, like initializing a default MRA world etc?

[stigrj]

We could add a --dummy option to the mrchem script which sets up a minimal default input, so that it creates a dummy.json file and runs bin/mrchem.x dummy.json

[Gabrielgerez]

Dummy seems more useful, as one might want to just run the program to find bugs in parts that are not dependent on input.

[Gabrielgerez]

for example, memory leaks in new functions and classes (me)