Exit on seplib error

[jesperschmidthansen]

When seplib throws an error molsim force exit from octave

[ghost]

I have the same problem.

I used to probe the sample code in the README.md but it throws me an error while reading .xyz file using sep_init_xyz. It was a memory management error I suspect.

octave:2> molsim_demo
Opening water.xyz
sep-error -> sep_init_xyz at line 84: Error reading xyz file

[jesperschmidthansen]

Hi ghost,

First, thank you for reporting this!

I think one issue here is that water.xyz and water.top is not in your search path. Of course, the example must be executable without too much hassle, so I have made some corrections to the README.md file which hopefully fix this.

Now, as you also report seplib forces GNU Octave to exit on error, this is a bigger issue. I have been looking into this, without finding a satisfactory solution. I will now do some more digging into the problem.

By the way, I am currently focusing on GPU support. I hope this will come soon!

[jesperschmidthansen]

• In seplib there is now a way to retrieve the function call state. From this a proper error handling action can be carried out (currently these actions are partly implemented).
• Additional checks done on the mex-file side as well (check for files etc)

The issue will be closed, and improvements are ongoing.