✨ Add occupancy_tolerance input
#116
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sphuber
requested changes
Dec 13, 2023
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| node_site_tolerance = get_input_node(orm.Float, 5E-4) | ||
| node_symprec = get_input_node(orm.Float, 5E-3) |
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| help='If total occupancy of a site is between 1 and occupancy_tolerance, the occupancies will be scaled'\ | ||
| + 'down to 1 (pymatgen only).') |
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What in the name of all that is holy is this? Way too many concatenation and continuation characters ^^
Suggested change
| help='If total occupancy of a site is between 1 and occupancy_tolerance, the occupancies will be scaled'\ | |
| + 'down to 1 (pymatgen only).') | |
| help='If total occupancy of a site is between 1 and occupancy_tolerance, the occupancies will be scaled' | |
| 'down to 1 (pymatgen only).') |
| help='The symmetry precision used by SeeKpath for crystal symmetry refinement.') | ||
| spec.input('site_tolerance', valid_type=orm.Float, default=lambda: orm.Float(5E-4), | ||
| help='The fractional coordinate distance tolerance for finding overlapping sites (pymatgen only).') | ||
| spec.input('occupancy_tolerance', valid_type=orm.Float, default=orm.Float(1.0), |
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Suggested change
| spec.input('occupancy_tolerance', valid_type=orm.Float, default=orm.Float(1.0), | |
| spec.input('occupancy_tolerance', valid_type=orm.Float, default=lambda: orm.Float(1.0), |
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Haha, thanks for the review @sphuber! But this PR and the others are still in "draft mode" since I'm still working on revisiting and splitting up #111 into different PRs for clarity. I'm mostly working on #117 because that's the one I really need. Still cleaning up the code there and adding tests, give me a bit of time. 🙃 |
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haha, my bad, missed the fact it was still in draft. Just thought to return the favor given you have been faithfully reviewing all of my tripe the last few days. I'll await the ping for when it's ready |
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