Various fixes #2
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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.
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.
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.
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Fixes to two previously discussed bugs (crash on single reaction prediction; crash on prediction with
--direction forwardor--direction backward), as well as a common crash I was having when running KPM with no available GUI (headless).Full details for each fix are included in the individual commits. All have been tested with the examples and should be fully compatible with previous versions.