chemcoord
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Added B matrix functionality
Added support for primitive internal coordinates, Wilson B matrices, and generating trajectories using these.
Codecov Report
Attention: Patch coverage is 0% with 161 lines in your changes missing coverage. Please review.
Project coverage is 0.00%. Comparing base (
6bf9e98) to head (b474b14). Report is 7 commits behind head on master.
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
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- [x] tests tests tests
- [x] no mutable default arguments
- [ ] break into functions
- [ ] smaller helper function for doing a step and then backwards interpolation
- [x] decorator wrapper for mypy and numba.njit, passing on
__annotation__ - [x] ensuring that stuff stays array and/or list when it is array and/or list
- [x] pass in cartesian coordinates + lookup table instead of
pos_arr - [ ] more descriptive names
- [ ] fragment-based code
- [x] pure internal movement (?) (get_inertia and get_barycenter might be useful)
perhaps (could be done for another MR)
- [x] profiling