fairmd.lipids.bin.match_experiments module

Match simulations with experiments in the databank.

Script goes through all simulations and experiments in the databank and finds pairs of simulations and experiments that match in composition, temperature and other conditions. The found pairs are written into the simulation README.yaml files and into a log file.

Usage:

fmdl_match_experiments

No arguments are needed. TODO: check if EXPERIMENT section changed and trigger the action!

fairmd.lipids.bin.match_experiments.find_pairs_and_change_sims(experiments: ExperimentCollection, simulations: SystemsCollection)[source]: Find matching simulation-experiment pairs and update simulations’ README data.

fairmd.lipids.bin.match_experiments.log_pairs(pairs, fd: IO[str]) → None[source]

Write found correspondences into log file.

pairs: [(Simulation, Experiment), …] fd: file descriptor for writting into

fairmd.lipids.bin.match_experiments.match_experiments() → None[source]: Do main program work. Not for exporting.