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Pass match_water parameter to specialised solvation functions #186
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The CI won't currently work since there are no Sire 2023.5.0.dev packages on our conda channel. I'll re-run once the |
I'm happy to merge that if you are happy to review? |
Yes, no problem. I'll take a closer look tomorrow but I've been using it today without issue. |
Do you mind give me a ping when the fix has been propagated to the main branch please? Thank you. |
No problem. This is just waiting on the Sire PR to be merged. I'm going though that now, so should be done today/tomorrow. |
Closing since I somehow branched off |
@xiki-tempula: This has now been backported to |
Excellent Thanks. |
This PR fixes a bug where the
match_water
parameter wasn't passed from the genericBioSimSpace.Solvent.solvate
function through to the specialised functions for the supported water models. I've generalised the test so it uses both function types so that we catch similarly missed parameters in future, e.g. when anything else is added.Closes #185.
devel
into this branch before issuing this pull request (e.g. by runninggit pull origin devel
): [y]Suggested reviewers:
@chryswoods