Comments (6)
lohedges
commented on August 20, 2024
Many thanks for reporting. I'll transfer this over to the Sire repository since it's an issue with the Sire import on Windows. (BioSimSpace being built on top of Sire.)
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lohedges
commented on August 20, 2024
Could you try creating a Python 3.10 environment to see if the problem persists?
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brunakatiele
commented on August 20, 2024
Hi, I tried and unfortunately got same error.
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lohedges
commented on August 20, 2024
Thanks for confirming. The main developer of Sire is away this week but will be in touch to help debug on his return.
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chryswoods
commented on August 20, 2024
Sorry @brunakatiele for taking so long to get back to you. We've been busy getting everything ready for the 2023.4.0 releases. These have now come out. Could you try and install into a fresh Python 3.11 environment using sire/BioSimSpace 2023.4.0? If it is still an error, then we may need to arrange a call to debug what is going on.
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chryswoods
commented on August 20, 2024
I'm going to close this as stale, as part of our cleaning of issues associated with a new release (we are preparing 2023.5.0). Let me know if this is still an issue and we will reopen.
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Related Issues (20)
- Not recognising amide bond? HOT 1
- [BUG] create_from_pertfile uses next instead of continue when skipping atoms that don't match the perturbation template HOT 2
- [BUG] Update cmake version as upcoming deprecation HOT 2
- Add "auto" constraints and then update tutorial HOT 1
- [BUG] sire.morph.create_from_pertfile doesn't assign different element properties to the end states
- [BUG] ForceFieldInfo sets incorrect cutoff from a TriclinicBox space HOT 8
- Add trajectory sorting function
- [BUG] mol.move().align() fails to align two proteins HOT 3
- GROMACS host requirement is breaking macOS CI HOT 4
- [BUG] GroTop parser fails when position restraint include directives are present HOT 2
- [BUG] AttributeError: 'EMLEEngine' object has no attribute 'get_forces' HOT 4
- [BUG] somd-freenrg.py fails with "Periodic box vectors must be in reduced form" HOT 5
- [BUG] make_whole center kwarg not exposed HOT 1
- [BUG] RDKit pin isn't strict enough
- [BUG] Inconsistent behaviour with reindexed molecules HOT 6
- [BUG] somd-freenrg is expanding the water box HOT 9
- Improve logging of co-alchemical water perturbations in SOMD1 HOT 1
- [BUG] SOMD "charge difference" option only works from the command-line
- [BUG] OpenMMPMEFep wrappers aren't excluded when OpenMM is missing HOT 1
- [BUG] IFBOX pointer not set correctly for triclinic boxes HOT 9
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