OPENQP Landau-Zener interface

[JanosJiri]

Interface to MRSF-TDDFT implemented in OPENQP. Currently only for Landau-Zener SH.

Created by Katarina Vosovicova (and JJ).

[danielhollas]

Cool! I'll have a look this week.

[danielhollas]

Great! Please see some minor suggestion below.

The main suggestion I have is to change the approach of generating the openqp input file. Instead of generating it inside the bash script, it would be simpler to have a template input file (e.g. openqp.inp.template) and use sed to only modify the parts that are variable during MD (e.g. path to geometry, path to guess, number of states etc).
The advantage would be that if the user wants to e.g. add some parameter to the input file, they can simply modify just the template file, instead of having to add the variable to the openqp.inp and then print it in the script. Does that make sense?

I think SHARK uses a similar strategy, and it's probably something we should do in other interfaces as well in the future.
Note that specifically for Surface Hopping we couldn't do that for Molpro since Molpro's input file is way more complicated and we do need to generate it on the fly.

[JanosJiri]

Thanks for all the suggestions, @danielhollas! Katka processed them all and created this new version. However, I don't understand why the tests fail since we uploaded only an interface; we did not touch the code at all.

[danielhollas]

The failing test is unrelated I see it in other PRs as well, I'll investigate.

[danielhollas]

This is great, thanks!

[JanosJiri]

Cool, I guess we should wait for #226 to be merged, right @danielhollas ?

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.06%. Comparing base (1117c83) to head (6fe2ec6).
⚠️ Report is 1 commits behind head on master.

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #225   +/-   ##
=======================================
  Coverage   84.06%   84.06%           
=======================================
  Files          47       47           
  Lines        6613     6613           
  Branches      766      766           
=======================================
  Hits         5559     5559           
  Misses        855      855           
  Partials      199      199           

Flag	Coverage Δ
unittests	18.37% <ø> (ø)

Flags with carried forward coverage won't be shown. Click here to find out more.

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

[danielhollas]

Should be good now!