SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
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Informative error message when executing a Hessian calculation without loading or initializing the ensemble #362

Open mesonepigreco opened 2 weeks ago

mesonepigreco commented 2 weeks ago

When you ask for a calculation (free energy hessian, for example) when the ensemble is not loaded, the system crashes with a very non-informative error (about the forces that are a list and not a numpy array).

It should crash with a more informative error message, communicating to the user that he/she may have forgotten to load or calculate the ensemble. This error has been spotted in #357