Add vertex positions argument to cage topologies. #513
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Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
Signed-off-by: andrewtarzia <andrew.tarzia@gmail.com>
andrewtarzia
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This PR is ready for review, but there are some mypy errors that I will need assistance to fix. |
lukasturcani
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Sep 25, 2023
tests/molecular/molecules/molecule/fixtures/cage/metal_topologies/m3l3_triangle.py
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This PR is now ready, awaiting a fix to the RTD issue. |
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Requested Reviewers: @lukasturcani
This PR will add a
vertex_positionsargument to cage topology graphs. This allows the users to overwrite the scaling and positioning of any vertex (using a similardict[int: position]format as thevertex_alignmentsarguments).It will not work for
OnePlusOnegraph currently because of strict edge positioning.Indeed. some choices in the code changes stem from me trying to avoid editing code outside of the cage namespace.
A few type hints were added too on any file I edited. Although, the tests will currently fail!
I have added tests for a few cage graphs, but fundamentally it is hard to test the success or failure of this except for consistency, which I believe is working.