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Time evolution operator in 1d #224

Merged
merged 41 commits into from
Nov 22, 2023
Merged

Time evolution operator in 1d #224

merged 41 commits into from
Nov 22, 2023

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edinvay
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@edinvay edinvay commented Oct 4, 2023

The free particle time Schrodinger operator is ready for use.

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codecov bot commented Oct 4, 2023

Codecov Report

Attention: 38 lines in your changes are missing coverage. Please review.

Comparison is base (d8fd37e) 66.37% compared to head (6135804) 67.12%.

Files Patch % Lines
src/operators/HeatOperator.cpp 50.00% 10 Missing ⚠️
src/trees/OperatorNode.cpp 9.09% 10 Missing ⚠️
src/core/SchrodingerEvolution_CrossCorrelation.cpp 78.94% 8 Missing ⚠️
src/functions/special_functions.cpp 54.54% 5 Missing ⚠️
...lders/TimeEvolution_CrossCorrelationCalculator.cpp 88.88% 4 Missing ⚠️
src/operators/TimeEvolutionOperator.h 66.66% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #224      +/-   ##
==========================================
+ Coverage   66.37%   67.12%   +0.74%     
==========================================
  Files         169      185      +16     
  Lines        9833    10104     +271     
==========================================
+ Hits         6527     6782     +255     
- Misses       3306     3322      +16     

☔ View full report in Codecov by Sentry.
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@ilfreddy ilfreddy left a comment

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Nice work!
I've added a few comments. Mostly is style-related issues.

On top of that yon need to add unit testing to make sure that the functionality you have been adding to the code is not going to be broken by other changes in mrcpp, and a proper documentation.

But I'm looking forward to being able to see this at work!

examples/CMakeLists.txt Outdated Show resolved Hide resolved
examples/schrodinger_semigroup1d.cpp Outdated Show resolved Hide resolved
src/core/CMakeLists.txt Show resolved Hide resolved
src/core/SchrodingerEvolution_CrossCorrelation.cpp Outdated Show resolved Hide resolved
src/operators/TimeEvolutionOperator.cpp Show resolved Hide resolved
tools/Plotting_data.ipynb Outdated Show resolved Hide resolved
@ilfreddy ilfreddy requested a review from stigrj October 5, 2023 14:37
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@ilfreddy ilfreddy left a comment

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I believe the main thing missing now is unit testing. As you can see the whole TD code is basically untested. You should at this point write a few unit tests. You will then see that the "Codecov" comments will gradually disappear.

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Aside naming at this point you need testing before this can be merged. This is mostly for your own sake. You don't want to end up in a situation where some modification in MRCPP will end up breaking the TD part.
As for naming I give up for now, but if everybody keeps their own "conventions" the code base becomes a mess. So it will have to adhere to the standard at some point.

@edinvay edinvay marked this pull request as ready for review November 3, 2023 16:37
@ilfreddy ilfreddy merged commit 488e52d into MRChemSoft:master Nov 22, 2023
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3 participants