Nexus: fixing sizing problem in some single atom workflows #3553
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Can one of the admins verify this patch? |
markdewing
reviewed
Oct 22, 2021
Comment on lines
+3991
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+3994
| pos = np.asarray(pos) | ||
| if len(pos.flatten())==3: | ||
| pos.shape = (1,3) | ||
| #end if |
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Could you add a comment describing the special case being handled here.
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Test this please |
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Proposed changes
Bugfix for single atom pyscf->qmcpack workflow. In this case, positions of a single atom are read in as [0 0 0], whereas a collection of positions are expected (i.e. [[0 0 0 ]]).
This fix is needed for the workshop examples.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Laptop
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
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