change posres_fc format #659
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- write global #ifndef at top of itps - change value of posres_fc to global - add some tests for the posres processor - add documentation page for things vermouth writes that are applied via gromacs preprocessor
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the tests are failing because the itp reader can't handle so that needs to be implemented somewhere in the file parser if we want to solve this edit: I think I understand why, in that the file reader thinks the |
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I think your analysis is spot on. Maybe you can even ignore the fact that its in an ifdef/ifndef block? Implementing that in a generic way gets quite gnarly I think. |
csbrasnett
had a problem deploying
to
testpypi
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Failure
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That seems to work nicely now, and I've double checked that output files run as expected. Have had to hack the tests slightly to ensure they still work which is not ideal, but if we're going to ignore Also, I think the docs page was a good idea, but not sure if it's actually in the right place at the moment so happy to move it wherever. Didn't feel like it sat right alongside the other tutorials though? |
| try: | ||
| p2 = list(map(float, interaction2.parameters)) | ||
| except ValueError: | ||
| if interaction2.parameters[1] == 'POSRES_FC': | ||
| p2 = list(map(float, ['1', '1000', '1000', '1000'])) |
| elif line.startswith("#define"): | ||
| pass |
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Add a comment why pass, rather than setting the molecule meta
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do you mean the current_meta?
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nb on the docs test failing, looks like the problems are related to sphinx -> 8.2.0. For the |
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Could you try to figure out the failing docs build? You can test it locally before you push it. You can find the exact sphinx invocation in the CI config file (https://github.com/marrink-lab/vermouth-martinize/blob/master/.github/workflows/run_tests.yml#L117). I don't have time available to have a look today :( |
as discussed in #639