search

nomad-coe / electronic-parsers

Apache License 2.0
18 stars 7 forks source link

198 cp2k fatal error getting atomic numbers #200

Closed ndaelman-hu closed 4 months ago

ndaelman-hu commented 4 months ago

The error was with the header matching (newer versions) of an output section. Still, we shouldn't need that section to produce atomic numbers from kinds.

closes #198

ndaelman-hu commented 4 months ago

I think it's fine,

a question on tests: can you use in each test different versions of .out files to test on?

This can be done here or in another MR

I asked the user who reported this bug if I can use a file of theirs. Will see if I can get it in before merging.

aalbino2 commented 4 months ago

I think it's fine, a question on tests: can you use in each test different versions of .out files to test on? This can be done here or in another MR

I asked the user who reported this bug if I can use a file of theirs. Will see if I can get it in before merging.

I see, yeah that would be the best option I believe. And then, you add that file to be fed into tests. It's likely that some other test may fail with different versions of files so it's a nice way of making the parser more robust.

ladinesa commented 4 months ago

please rebase so I can see the cp2k parser fixes. thanks.