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WIP: Buchetehummer#22

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braniii wants to merge 3 commits intomainfrom
buchetehummer
Open

WIP: Buchetehummer#22
braniii wants to merge 3 commits intomainfrom
buchetehummer

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@braniii braniii commented Mar 3, 2023

Implement the Buchete-Hummer test, see 10.1021/jp0761665.

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codecov-commenter commented Mar 3, 2023

Codecov Report

Attention: Patch coverage is 98.00000% with 1 line in your changes missing coverage. Please review.

Project coverage is 92.70%. Comparing base (9f751f8) to head (50d4297).
Report is 23 commits behind head on main.

Files with missing lines Patch % Lines
src/msmhelper/msm/tests.py 98.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #22      +/-   ##
==========================================
+ Coverage   92.50%   92.70%   +0.19%     
==========================================
  Files          30       30              
  Lines        1321     1370      +49     
==========================================
+ Hits         1222     1270      +48     
- Misses         99      100       +1     

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@braniii braniii changed the title Buchetehummer WIP: Buchetehummer Mar 3, 2023
Comment on lines +275 to +282
# for idx_col, time in enumerate(times):
# # autocorrelation function
# c_nn, norm = 0, 0
# for traj_proj in trajs_proj:
# c_nn += np.sum(traj_proj[: -time] * traj_proj[time:])
# norm += len(traj_proj[time:])
#
# bheq[idx, idx_col] = c_nn / norm

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3 participants