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MolarVerse / PQ

https://molarverse.github.io/PQ/
GNU General Public License v3.0
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Tests: DFTBPlus integration #83

Open galjos opened 4 months ago

codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 73.86%. Comparing base (4afa76a) to head (fcac154). Report is 68 commits behind head on dev.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## dev #83 +/- ## ========================================== + Coverage 73.23% 73.86% +0.62% ========================================== Files 251 345 +94 Lines 10735 11050 +315 Branches 4234 3302 -932 ========================================== + Hits 7862 8162 +300 - Misses 2837 2855 +18 + Partials 36 33 -3 ```

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galjos commented 4 months ago

@97gamjak as we've already seen dftbplus is really sensitive and has different results on different platforms, as well as with different build types. Running the simulation for 10 steps fails, running it for 5 works. Before merging, we should discuss if the integration test should be included. I think there will be many fixes and problems down the road.

97gamjak commented 4 months ago

@97gamjak as we've already seen dftbplus is really sensitive and has different results on different platforms, as well as with different build types. Running the simulation for 10 steps fails, running it for 5 works. Before merging, we should discuss if the integration test should be included. I think there will be many fixes and problems down the road.

So basically it would be really helpful (!!!) if we would manage to somehow include this - because at the moment this is more or less the only way to check some QM relevant features in an integration test. Of course if not possible also the five steps would work somehow.

I can't get my head around the fact that dftbplus is that impossible to benchmark. I did not have a closer look what they are doing in their integration tests - but also their are testing it for different setups - so in theory it should work - https://github.com/dftbplus/dftbplus/blob/main/.github/workflows/build.yml

We are probably missing some important detail at the moment!