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OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
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`Analysis script`: raw data #221

Closed jthorton closed 1 day ago

jthorton commented 1 week ago

For each edge report the following into the CSV:

Edit: Breaking this into different issues to handle the pymbar4 and cumulative DG parts.

jthorton commented 3 days ago

Cumulative now in #228

jthorton commented 3 days ago

Pymbar4 now in #229