Code

141 implement semiclassical#152

Code

Merged

vatai merged 96 commits intomainSpin-Chemistry-Labs/radicalpy:mainfrom 141-implement-semiclassicalSpin-Chemistry-Labs/radicalpy:141-implement-semiclassicalCopy head branch name to clipboardApr 14, 2024

+62,104-242

Commits

Commits on Nov 23, 2023

• Add Lewis' mock code

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  2892c24

Commits on Feb 1, 2024

• Merge branch 'main' into 141-implement-semiclassical

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  6aece5b

• Add trajectory files for semiclassical example

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  ffb5b6c

Commits on Feb 2, 2024

• WIP

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• WIP semiclassical

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Commits on Feb 3, 2024

• Rename data dir to data_files

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• Add stuff from notebook

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• Add all_nuclei method

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  2e4242e

Commits on Feb 5, 2024

• Add spin_quantum_number() to Nucleus class

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  264ace4

• Add SemiclassicalSimulation stub

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  0536393

• Clean up semiclassical.py

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• Add SemiclassicalSimulation

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• Start semiclassical_mary

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  719fc5f

Commits on Feb 7, 2024

• Tau calculation working

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Commits on Feb 8, 2024

• Add stub generator

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• Roughly works

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• Remove semiclassical.py

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Commits on Feb 11, 2024

• Code runs

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• Add is_fast_run()

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• All working

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• Cleanup

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• Fix cleanup error

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• Add todos

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  10003b8

• Cleanup

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  769e993

Commits on Feb 12, 2024

• Remove unused params

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  acf9efc

Commits on Mar 9, 2024

• Add kinetics_fad_semmiclassical.py

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  011b722

• Update kinetics_fad_semmiclassical.py

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  9d4c857

• Typo in docs

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  a413162

• Start propagator stuff

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• WIP kinetics

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  7f28dbc

Commits on Mar 10, 2024

• Hopefully improve classical.py

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  0584823

• We have the matrix!

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• Clean up

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• Swithc from tau to tau2

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  6c89491

• Start semiclassical_kinetics_mary

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• WIP kinetics_fad_semmiclassical

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• Mess up semmiclassical_micelles.py

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  f84c3dd

Commits on Mar 14, 2024

• Rename random_theta_phi

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  c30dd0b

• Add singledispatchmethod comments

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  72bbc69

• Rename cumtrapz

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• WIP new semiclassical

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  ce449a4

Commits on Mar 17, 2024

• Remove I_max and fI_max

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• Update experiments.py

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• WIP semiclassical + kinetics

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• Update experiments.py

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Commits on Mar 18, 2024

• Create fad.json

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• Update kinetics_fad_semiclassical.py

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• Update WIP file

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• Fix semiclassical

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• Add plot functions

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Commits on Mar 19, 2024

• Add black.yaml

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• Update tests

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• Blacken

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• Blacken

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• Blacken

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• Linting delux

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  f66ab77

• Fix isort

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  8573c04

• Fix random_theta_phi

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• WIP

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  7bebbdd

Commits on Mar 20, 2024

• Add sympy stuff

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• WIP

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  91b7927

Commits on Mar 21, 2024

• Fix autocorrelation_fit

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• Update estimations.py

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• WIP good results (needs cleanup)

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• Uncomment example code

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• Cleanup

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• Add exchange and dipolar hamiltonians

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  3feef75

• Update semiclassical_std

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Commits on Mar 23, 2024

• Add semiclassical_kinetics_mary

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Commits on Mar 24, 2024

• Finish semiclassical and kinetic model comparison

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• clean up model comparison

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• Finish automating semiclassical_kinetics_mary

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• Add relaxation and quenching to semiclassical

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• Update estimations.py

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Commits on Mar 25, 2024

• Add wavelength TR-MARY example

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• Finish wavelength dependent time-resolved MARY

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Commits on Mar 30, 2024

• Clean up semiclassical kinetics

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  c5fb628

• Finish memory calculation

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• Update test_estimations.py

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• Update estimations.py

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• Sort imports

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• Update kinetics_fad_semiclassical_wavelength.py

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Commits on Apr 4, 2024

• Finish models and software comparisons

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Commits on Apr 9, 2024

• Clean up

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• Update comparison.ipynb

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Commits on Apr 12, 2024

• Add Bhalf_theoretical_relaxation

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• Update estimations.py

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Commits on Apr 13, 2024

• Update test_estimations.py

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• Update estimations.py

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• Update bhalf_data_comparison.py

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• Finish quantum vs semiclassical comparison

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Commits on Apr 14, 2024

• Add Bhalf_theoretical_relaxation_delay

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• Fix linter

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• Remove examples/data

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• Restore mf_fad_trp_aot and fad_kinetics

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• Remove npy file

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