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                                            Maximilian Kuhn

`calc_minimize(pressure=[0, 0, 0])` does not work for undefined structure

Hello, I'd like to work on this issue! I'd propose raising a more descriptive error inside of the calc_minimize() method of the LammpsControl class if it is called with a...

`calc_minimize(pressure=[0, 0, 0])` does not work for undefined structure

Hi, I created a PR but am having some trouble understanding the workflow issues. I left a more detailed comment on my PR on what exactly is happening. If it's...