Added B matrix functionality#122
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Added support for primitive internal coordinates, Wilson B matrices, and generating trajectories using these.
typing does not have TypeAlias before Python 3.12, moved for backwards compatability.
added "from __future__ import annotations"
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #122 +/- ##
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Coverage 0.00% 0.00%
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Files 29 31 +2
Lines 2761 2921 +160
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- Misses 2761 2921 +160 ☔ View full report in Codecov by Sentry. |
Added Vector, Matrix, Tensor3D types to differentiate between NDArrays
Changed type union from | to Union[]
Now go through each element of delta_c and minimize the paths between angles.
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perhaps (could be done for another MR)
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was a great idea, too bad it did not work. :-(
for get_Wilson_B and x_to_c, now pos_arr is an n by 3 array where n is the number of atoms containing the positions of each atom with normal indexing.
nwhel
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Feb 4, 2025
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Mislabeled this, meant to say fixed method arguments.
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Added support for primitive internal coordinates, Wilson B matrices, and generating trajectories using these.