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SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
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Do not save files of the ensemble with empty values #28

Closed mesonepigreco closed 4 years ago

mesonepigreco commented 4 years ago

Saving files with empty values (like forces or stress) may cause issues when preparing new ensembles. So simply avoid saving these files, and set them to None if they are not found when loading the ensemble. Before starting a minimization, it must be checked if the ensemble is ready to be used, and raise an appropriate and comprehensible error otherwise.

This issue is strictly related to #22

mesonepigreco commented 4 years ago

This pull request now includes also the updates that should fix this issue #29 However, still it needs to be well tested

mesonepigreco commented 4 years ago

Test done, I close the issue (the pull request merge remains)