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Pre-compute pathways for fitting #242

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merged 11 commits into from
May 15, 2023
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@mgiammar mgiammar commented Jan 18, 2023

  • Implement logic for passing pathways to C code
  • Document code changes (docstrings + changelog)
  • Update online examples to use sim.optimize()/sim.release()
  • Ensure serialization of Simulator does not include pathways

Addresses #134

@mgiammar mgiammar self-assigned this Jan 18, 2023
@mgiammar mgiammar added the optimization Performance and speed label Jan 18, 2023
@mgiammar mgiammar added this to the v0.8 milestone Jan 18, 2023
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Need to have a check case where there are no pathways for the given spin systems and methods

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codecov bot commented May 9, 2023

Codecov Report

Merging #242 (9bc8911) into master (798f170) will not change coverage.
The diff coverage is 100.00%.

@@            Coverage Diff            @@
##            master      #242   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files          111       111           
  Lines         7132      7173   +41     
=========================================
+ Hits          7132      7173   +41     
Impacted Files Coverage Δ
src/mrsimulator/method/__init__.py 100.00% <100.00%> (ø)
src/mrsimulator/method/lib/base.py 100.00% <100.00%> (ø)
...rc/mrsimulator/method/tests/lib_tests/test_base.py 100.00% <100.00%> (ø)
src/mrsimulator/simulator/__init__.py 100.00% <100.00%> (ø)
src/mrsimulator/simulator/tests/test_simulator.py 100.00% <100.00%> (ø)
src/mrsimulator/utils/spectral_fitting.py 100.00% <100.00%> (ø)
tests/test_shift.py 100.00% <100.00%> (ø)

@mgiammar mgiammar changed the title [WIP] Pre-compute pathways for fitting Pre-compute pathways for fitting May 10, 2023
@mgiammar mgiammar requested a review from deepanshs May 10, 2023 12:56
@mgiammar mgiammar requested a review from deepanshs May 12, 2023 18:58
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The list of arguments for the minimizer is growing. We should split it. Maybe move all args for sim.run() to fcn_kws. For example,

minner = Minimizer(sf.LMFIT_min_function, params, fcn_args=(sim, processor, sigma), fcn_kws={"opt": opt, "n_jobs": 1))

You may also need to add sim.run() related arguments to the sf.LMFIT_min_function

@mgiammar mgiammar requested a review from deepanshs May 15, 2023 12:23
@mgiammar mgiammar merged commit 2c781c2 into deepanshs:master May 15, 2023
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