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add non-trivial test for RDM elements to molbe_octane_get_rdms_test.py #37

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mcocdawc opened this issue Nov 27, 2024 · 0 comments
Open

add non-trivial test for RDM elements to molbe_octane_get_rdms_test.py #37

mcocdawc opened this issue Nov 27, 2024 · 0 comments
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high priority add to high priority issues maintenance things that should make our life easier in the future
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v0.1

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@mcocdawc
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We have to add a non-trivial test for RDM elements to molbe_octane_get_rdms_test.py.
Unfortunately individual elements depend on orbital shape which is not unique, due to degeneracies.
Probably it is best to compare some properties.
@mcocdawc mcocdawc added high priority add to high priority issues maintenance things that should make our life easier in the future labels Nov 27, 2024
@mscho527 mscho527 added this to the v0.1 milestone Dec 12, 2024
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high priority add to high priority issues maintenance things that should make our life easier in the future
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