leeping / forcebalance

Systematic force field optimization.
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Several small fixes #281

Closed leeping closed 1 year ago

leeping commented 1 year ago

In forcefield.py:

In objective.py:

In studies:

TODO:

pavankum commented 1 year ago

Fixed remove micro-iteration folder feature. The previous code never worked.

It never worked for me either, Trevor suggested this workaround to me using glob to get the folders and this works, it goes here if this feature is still of interest to anyone, https://github.com/leeping/forcebalance/blob/master/src/optimizer.py#L889

            if not self.retain_micro_outputs:
                for microo in glob.glob("**/micro_*", recursive=True):
                    shutil.rmtree(microo)
pavankum commented 1 year ago

Ahh sorry, I see that you already made required changes, please ignore the previous comment.