[WIP] Fix RTHP results serialization and test results load #550
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Additional details and impacted files@@ Coverage Diff @@
## main #550 +/- ##
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- Coverage 90.99% 90.93% -0.06%
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Files 114 117 +3
Lines 6882 7163 +281
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+ Hits 6262 6514 +252
- Misses 620 649 +29
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I think I'm missing something really obvious. I'm trying to load in the results json back into a RelativeHybridTopologyProtocolResult but my unit results end up without the .outputs attribute.
Current testing looks something like this:
r = json.load(gzip.open('vac_results.json.gz', 'r'), cls=JSON_HANDLER.decoder)
rhtpr = RelativeHybridTopologyProtocolResult._from_dict(r['protocol_result']['data'])
Looks like it hasn't sufficiently deserialized the protocol unit results, is this even something we're meant to be able to do?
Loads fine, has the
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looks like OpenFreeEnergy/gufe#229 actually needs fixing in gufe, since the specialised ProtocolResult doesn't override to/from dict |
| self._equil_iters = self.analyzer.n_equilibration_iterations | ||
| self._prod_iters = self.analyzer._equilibration_data[2] | ||
| # float conversions to avoid having to deal with numpy dtype serialization | ||
| self._equil_iters = float(self.analyzer.n_equilibration_iterations) |
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should these be int instead of float? (Variable name looks to me like an int)
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I've already raised that issue in openmmtools, currently they return float and it's been agreed that they will eventually change.
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