ddsolvation / ddX

Fast continuum solvation based on domain decomposition
https://ddsolvation.github.io/ddX/
GNU Lesser General Public License v3.0
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Error rework #147

Closed mnottoli closed 1 year ago

mnottoli commented 1 year ago

The error system presented some issues, some of which would have been a problem in the future:

The error system has been reworked to fix the issues:

1) New code for the error handling has been added:

2) The error is now correctly propagated, if a subroutine returns an error, then the caller code takes care of updating the error message and returning.

3) The errors have been decoupled from the other data structures.

mnottoli commented 1 year ago

@mfherbst It is not urgent, you can check this once you are back from your travel. I will also run the psi4 tests to make sure that everything works.

mnottoli commented 1 year ago

Psi4-ddX tests are passing.

mnottoli commented 1 year ago

Hi Michael, thanks for the great work. I pushed a review commit. All the tests and the python tests are passing on my notebook. I also ran the psi4-ddX tests and those are passing as well.