Convergence tests for protein mutation protocol

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

MIT License

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Convergence tests for protein mutation protocol #95

Closed ijpulidos closed 1 month ago

ijpulidos commented 1 month ago

This set of changes includes the tests for the convergence validation.

Solves #79

The idea is that these would be run using the GPU CI workflow, since it's expected to take some hours. I'll be running these in some HPC system to check how long we should expect them to take. Some tweaking of the number of iterations might be needed to optimize the walltimes.

ijpulidos commented 1 month ago

As usual, since this is only the tests, CI is expected to fail until we implement the protocol which should pass all the tests.

mikemhenry commented 1 month ago

not part of the PR but shouldn't be using GUFE'sJSON_HANDLER.decoder here?