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Various fixes #2

Merged
merged 4 commits into from
Oct 24, 2022
Merged

Various fixes #2

merged 4 commits into from
Oct 24, 2022

Commits on Oct 24, 2022

  1. Fixed issue with single-reaction predictions. 

    Previously, running `KPM predict` on a single reactant/product pair would cause KPM to fail due to NumPy loading in the enthalpy as a 0-dimensional array which couldn't be indexed. Fixed by enforcing a 1D array be loaded.
    @joegilkes
    joegilkes committed Oct 24, 2022
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  2. Fixed headless running of KPM 

    KPM could not run headless (without a `DISPLAY` environment variable set) due to it loading the `TkAgg` backend for Matplotlib. This has been fixed, so if `DISPLAY` is not set or empty, KPM will instead load the `Agg` backend, allowing for headless running of both training and rediction modes.
    @joegilkes
    joegilkes committed Oct 24, 2022
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  3. Fixed monodirectional Eact prediciton 

    Calling `KPM predict` with a direction of 'forward' or 'backward' was failing due to an incorrectly set `num_reacs` in `calc_diffs()`. This has now been set correctly based on the requested prediction directionality.
    @joegilkes
    joegilkes committed Oct 24, 2022
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  4. Removed extra print statement from test version

    @joegilkes
    joegilkes committed Oct 24, 2022
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