Support cube files without atoms #526
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Maybe we should warn in this case? |
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This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions. |
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@pmrv I guess this can be merged - looks good to me |
jan-janssen
approved these changes
Feb 22, 2022
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Fixes #525.
I've cross-checked with this definition of cube files, is that correct @fldei101, @sudarsan-surendralal what code are we targeting here?
I haven't tested this, because I have no example files, but it should be ok. One issue might be that this will leave
self._atomsundefined which could break assumptions of downstream code.