Codecov Report

Base: 69.86% // Head: 69.86% // No change to project coverage :thumbsup:

Coverage data is based on head (2b1526a) compared to base (b48a90e). Patch has no changes to coverable lines.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #441 +/- ## ======================================= Coverage 69.86% 69.86% ======================================= Files 183 183 Lines 15492 15492 ======================================= Hits 10823 10823 Misses 4669 4669 ``` Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft)

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stigrj commented 1 year ago

Please squash-merge if you beat me to the button. Going to :sleeping_bed:

robertodr commented 1 year ago

Excellent! Is it possible to launch the full parallel version through the engine? Assuming you have it installed in your PATH it would mean just adding a string option to the launch command:
mrchem --launcher="mpirun <mpirun-options>" molecule.inp
Is it possible to customize this command from within the engine?

You can actually set up the MPI call in the Python script. I was going to add that to the docs 😅 I'll do it in the next half an hour, just need to do a quick test.

MRChemSoft / mrchem

Add documetation on use with QCEngine #441

Codecov Report