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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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make md changes #309

Closed adw62 closed 2 years ago

adw62 commented 2 years ago

I expect this to fail until I update the TIES_MD conda-forge but this is what the MD wrapper will look like.

adw62 commented 2 years ago

Everything passed? I think this is because the CI environment does not install or import TIES_MD. We should change this and add TIES_MD tests.