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I went ahead and resolved this in pull request #29 . |
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A warning was coming:
[WARNING] Could not compute energy breakdown: This Integrator is already bound to a context
Which seems to be coming from
GraphRelax/src/graphrelax/relaxer.py
Line 453 in b234ec2
attempting to use the same integrator, which meant components were not being returned
Also added a test for whether get_energy_breakdown is returning values