Closed mariusaarsten closed 4 months ago
@pm-blanco I have added a very simple unit test now. I see there are some conflicting files with the parameters, I don't think I have touched them, but should I just change them to what they are in the main fork?
@mariusaarsten yes, you will need to address the merge conflict:
Blanco2020.txt
and Lunkad2021.txt
just keep the version in the main forkMakefile
you need to merge it so it also includes the new test you added.@mariusaarsten I think the CI is now breaking actually due to a broken setup in the peptide files, for example in Lunkad2020.txt
:
{"object_type":"particle", "name": "D", "acidity": "acidic", "sigma": {"value":0.35, "units":"nm"}, "epsilon":{"value":1, "units":"reduced_energy"}}
an acidity is given but no pKa value is provided because it is later loaded from the pKa set, which now raises a ValueError with your new implementation. I think the solution is simple: just remove the acidity from all particles in the peptide files.
@mariusaarsten I think the problem is that you need to change diameter
to sigma
in Blanco2020.txt
Fixes #6