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Improve Parameter Fitting, add Symmetry Constraints and Speed Optimization in CrysPy #1

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Merged
merged 17 commits into from
Apr 7, 2025
Merged

Improve Parameter Fitting, add Symmetry Constraints and Speed Optimization in CrysPy #1

merged 17 commits into from
Apr 7, 2025

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AndrewSazonov
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This pull request introduces several improvements:

  • Fixes parameter fitting in iterable components (CIF loops).
  • Improves performance by bypassing the CryspyObj (Cryspy calculator engine) creation during the minimization process.
  • Implements symmetry constraints for Unit cell parameters and Atomic site coordinates (using Cryspy).

@AndrewSazonov
Temporary workaround for fitting parameters of iterable components
c44e4a3
@AndrewSazonov
Updates CI to run functional tests only
3c85d42
@AndrewSazonov
Removes unused __init__ and __setattr__ methods
c2794d1
@AndrewSazonov
Adds space group setting
a9c776a
@AndrewSazonov
Adds time-of-flight support using Cryspy calculator
065172d
@AndrewSazonov
Adds functional tests for single fits
dd5117b
@AndrewSazonov
Enables parallel test execution
da69bb2
@AndrewSazonov
Adds one more neutron TOF single fit test
1d3a681
@AndrewSazonov
First attempt to speed up cryspy calculations
1822a5c
@AndrewSazonov
Updates Cryspy calculator for TOF experiments
4e3e9d1
@AndrewSazonov
First attempt to apply symmetry constrains
6512bcf
@AndrewSazonov
First implementation of symmetry constraints
4bab99d
@AndrewSazonov
Renamed data files for clarity and consistency
4992cb6
@AndrewSazonov
Adds sympy dependency
e80de4c
@AndrewSazonov
Adds fitting test with symmetry constraints
e63d66f
@AndrewSazonov
Clean up
9ad8fa9
@AndrewSazonov
Clean up [ci skip]
8bbadfb
@AndrewSazonov AndrewSazonov changed the base branch from master to develop April 7, 2025 09:52
@AndrewSazonov AndrewSazonov merged commit 5099ecc into develop Apr 7, 2025
@AndrewSazonov AndrewSazonov deleted the fix-fit-iterable-components branch April 7, 2025 09:56
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@AndrewSazonov