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Refactor integrators.py to make it more general. #589
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Also add momentum update based on Esh dynamics Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #589 +/- ##
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+ Coverage 99.14% 99.15% +0.01%
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Files 50 50
Lines 2215 2252 +37
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+ Hits 2196 2233 +37
Misses 19 19 ☔ View full report in Codecov by Sentry. |
Also add test for esh momentum update. Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com>
I'm getting changed results (on a sampling run) when I substitute in the non euclidean mclachlan instead of the previous |
Yes the two implementation returns identical result: https://colab.research.google.com/drive/1HMnkMM8PNIaaaSAmZyKrZByCd-GKErsN But to properly test it we still need to add some test:
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Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com>
* Refactor integrators.py to make it more general. Also add momentum update based on Esh dynamics Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com> * Refactor to use integrator generation functions * Additional refactoring Also add test for esh momentum update. Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com> * Minor clean up. * Use standard JAX ops * Adding a test for energy preservation. Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com> * fix formatting --------- Co-authored-by: Reuben Cohn-Gordon <reubenharry@gmail.com>
Also add momentum update based on Esh dynamics
Close #587