Fix issue #124 #125
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Fix issue #124 #125
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Okay, this is failing since there are missing Sire 2023.4.0.dev packages for some platforms and Python variants. |
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Looks like I now need to use py39, 310, and 311. However, some packages are still missing, e.g. this doesn't contain a full set. |
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I've updated the Python versions but will wait to re-run the CI until the Sire packages are available. |
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chryswoods
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Jul 3, 2023
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No problem, it completely makes sense, I just have no idea why this only became an issue post-release, since I was building against a version of Sire where this change was already present 🤷♂️ |
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This PR closes #124. We now check that the space property of the system is periodic for all supported engines, to ensure that vacuum simulations are run correctly. Note that there is some code duplication here since not all process classes have been ported to the new configuration generator code. The GROMAC code is duplicated since we need to write a modified GRO file for vacuum simulations, which is done in the process setup, not the configuration generator.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@chryswoods