aspuru-guzik-group/olympus

Data out of bounds for alkox dataset

matteoaldeghi opened this issue · 0 comments

The alkox parameter space, defined in its config.json, does not match the data in the csv file. The temperature is expected to be between 60 and 140:

dataset = Dataset('alkox')
for param in dataset.param_space.parameters:
    print(param.name, param.low, param.high)
>>> residence_time 0.5 2.0
>>> ratio 1.0 5.0
>>> concentration 0.1 0.5
>>> temperature 60.0 140.0

But the csv file (dataset.data) contains temperatures between 6 and 8.

This results in the following error when the method set_param_space is called:

[ERROR] Lower bound of 0.5 provided for parameter `residence_time` is higher than minimum found in the data!
[ERROR] Lower bound of 1.0 provided for parameter `ratio` is higher than minimum found in the data!
[ERROR] Upper bound of 0.5 provided for parameter `concentration` is lower than maximum found in the data!
[ERROR] Lower bound of 60.0 provided for parameter `temperature` is higher than minimum found in the data!