Code

Fix issues 213, 215, and 219#220

Code

Merged

lohedges merged 13 commits intodevelOpenBioSim/sire:develfrom fix_213_215_219OpenBioSim/sire:fix_213_215_219Copy head branch name to clipboardAug 1, 2024

+157-20

Commits

Commits on Jul 24, 2024

• Exclude OpenMMPMEFEP.pypp.cpp when OpenMM is missing.

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• Add missing NoOpenMM/OpenMMPMEFEP wrappers.

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  8b8a8d9

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• Use IFBOX=3 for general triclinic space. [closes #215]

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• Update CHANGELOG.

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Commits on Jul 25, 2024

• Headers are now part of librdkit-dev package.

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• Move librdkit-dev to host section.

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• Handle IFBOX pointer values other than 1.

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Commits on Jul 29, 2024

• Only exclude from/to ghost nonbonded interactions in the same molecule.

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• Update the CHANGELOG. [ci skip]

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Commits on Aug 1, 2024

• Trying previous RDKit packages.

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  2c0aa26

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• Don't duplicate RDKit requirement.

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• Don't duplicate gemmi requirement either.

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• Try librdkit-dev again.

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