ENH: Add a public method for closing shell
Closes #1304 (closed) by adding a method which will force the CP2K shell to close. I also made the class a context manager so that it mimics SocketIOCalculator
Checklist
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I have read the contribution guidelines. -
Unit tests have been added for any new or changed code, and the test suite passes. Note: Your request will likely not be merged without the appropriate tests. -
"closes #XXXX" is in the body of the MR description to link the related issue, if applicable.
Edited by Logan Ward