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Add fit functionality to command line interface - #145

Merged

AndrewSazonov merged 37 commits into

developfrom

fit-cli

Apr 8, 2026

Commits on Apr 5, 2026
- Update save_as paths to include 'data/' directory and adjust test function to use temporary directory
  AndrewSazonov
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  a52831f
Commits on Apr 6, 2026
- Add crysfml
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  5fe46b2
- Update notebooks
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  85c937d
- Clean up
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  a91eee4
Commits on Apr 7, 2026
- Add simple integration test for crysfml
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  5f01122
- Bump pycrysfml to 0.2.1
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  ab5a3fe
- Add pytest marker to neutron_pd_cwl_lbco_crysfml test
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  604b7e1
- Extend package test script by adding pycrysfml
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  325d8a9
- Fix scipp integration test
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  887ff0b
- Move jupyterlab and pixi-kernel out from pyproject.toml
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  03aec86
- Remove unnecessary libcxx addition for osx-64 in test.yml
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  0e0aa7a
- Add custom PyPI index support for pycrysfml in test.yml
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  4a53870
- Update .gitignore to include data directory for tutorial runtime
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  efdad6e
- Apply latest templates
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  6582406
- Add temporary rule ignores for docstring and datetime checks in pyproject.toml
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  ef0f286
- Apply new templates
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  b76fa95
- Update index hash for data integrity in utils.py
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  e1ac6c2
- Add reverse flag to fit_sequential for reverse-order processing
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  0cc18d7
- Update tutorials index
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  adc13e4
- Update tutorial
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  4fdb30e
- Add initial structure and analysis configuration files
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  346dec7
Commits on Apr 8, 2026
- Fix asymmetry and save/restore peak_profile_type in experiment CIF
  AndrewSazonov
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  f476a65
- Refactor switchable-type restore into _restore_switchable_types
  AndrewSazonov
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  4ebd9e1
- Update test example
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  a57be56
- Update data-index.json known hash in utils.py
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  91cc7cd
- Merge remote-tracking branch 'origin/develop' into asymmetry
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  810c27b
- Return numpy array from CrysfmlCalculator and adjust pattern length handling
  AndrewSazonov
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  c740cf6
- Add aliases and constraints for isotropic displacement parameters refinement
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  66a360d
- Add fit command to CLI
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  4a926d7
- Update notebooks
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  269588a
- Add CLI documentation to User Guide
  AndrewSazonov
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  1e89aa7
- Update documentation to move Command-Line Interface section
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  34f6b3a
- Bump dependencies
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  87169dc
- Merge remote-tracking branch 'origin/develop' into fit-cli
  AndrewSazonov
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  b9cc46a
- Add back the lost doc file
  AndrewSazonov
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  86584c0
- Re-copy templates
  AndrewSazonov
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  31fff00
- Update installation instructions and CI workflow for macOS support
  AndrewSazonov
  committed
  4756352

Commits

Commits on Apr 5, 2026

Commits on Apr 6, 2026

Commits on Apr 7, 2026

Commits on Apr 8, 2026