change: update how the deprecated characteristic functions handle the signature changes (#199) * revert parameters in old function signatures to prevent errors when the name is specified in the signature * Change how the deprecated characteristic functions handle the signature change * Add test cases for the deprecated functions signature changes * news - #200
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build:remove matrix merge into deprecation branch
deprecate: `addProfileGenerator` deprecation
deprecate: `addContribution` deprecation
deprecate: `pushFitHook`, `popFitHook`, `getFitHook`, `clearFitHook`, and `setWeight` in `FitRecipe`
deprecate: `setEquation` deprecation
deprecate: `addParameterSet` deprecation in `FitRecipe` and `ParameterSet`
deprecate: Deprecate function in `ProfileParser` and deprecate `PDFParser`
fix: fix iterpars behavior
…mit file with main (#188) * sync pre-commit file and pyproject.toml with main * refactor pytest fixtures to remove use of triple quotes * chore: news * [pre-commit.ci] auto fixes from pre-commit hooks * fix docformatter and black conflicts * chore: news v2 * clean up ugly docstring formating * empty commit --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
* fix: fix Qmax update after load new parsed data * chore: add news item * chore: rename the private method * build: add diffpy.structure back to requirement * chore: rebuild the documentation with proper metadata handling * chore: update pre-commit (#184) * chore: update pre-commit * [pre-commit.ci] auto fixes from pre-commit hooks * chore: fix docformatter and black conflict * chore: run pre-commit for file I missed * [pre-commit.ci] auto fixes from pre-commit hooks * chore: add #FIXME workaround * chore: add #FIXME workaround * [pre-commit.ci] auto fixes from pre-commit hooks * chore: add another #FIXME workaround * chore: add another #FIXME workaround * [pre-commit.ci] auto fixes from pre-commit hooks * chore: moved import statement to the top of import modules * [pre-commit.ci] auto fixes from pre-commit hooks * chore: added try except workaround --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * release: add support for python 3.14 and remove for 3.11 (#187) * chore: news * chore: remove duplicate FIXME line * chore: fix improperly merged method in ProfileGenerator --------- Co-authored-by: stevenhua0320 <r.hua@mail.utoronto.ca> Co-authored-by: Simon Billinge <sbillinge@users.noreply.github.com> Co-authored-by: Daniel Sirakov <danielsirakov73@gmail.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
* skpkg: update project to latest scikit-package template * Reorganize update message in changelog Moved the update of the project template from 'Changed' to 'Fixed' section. --------- Co-authored-by: Simon Billinge <sbillinge@users.noreply.github.com>
* fix: return None instead of 0 for unavailable dx/dy uncertainties * test: update and add tests for None uncertainty behavior * chore: add news entry for uncertainty None fix * test: add tests to ensure new handling of uncertainties doesn't break refinements * change: update profile.set_observed_profile() to not convert dy to ones if dy is None * chore: update news file * Update tests to make it easier to not use a testdata file for interpretability * add as_list as a fixture * add comment about how the fixture is used in test * add three_column case * use as_list as a fixture
…m `diffpy.utils` (#196) * Update examples to use the correct parser and add description of how to create your own parser in docs * update old metadata format to new xPDFsuite and pdfgetx headers. One testdata file for each * add test for new parser behavior * change how ProfileParsers work by allowing user to create their own parsers for metadata and the data itself * update the pre-existing news file with these changes * Make PDFParser identical to ProfileParser now that ProfileParser defaults to load_data * update old data metadata formats in testdata files to mirror xPDFsuite (neutron data) and pdfgetx (xray data) * updated expected metadata in test * fix docs description of ProfileParser * update news * minor docstring fix * tests for adding metadata upon parsing a file with ProfileParser * feat: allow user to append metadata when parsing a file with profileparser
#198) * Update docstrings in fitbase to numpy/group standards * update docstrings in pdf to np/group standards * update docstrings in interface and structure to group standards * news * use recipe.plot_recipe() to plot fits in examples * remove plot_results in favor of recipe.plot_recipe() method * Change plot_recipe to display the contribution name as the title * add tests for the new plot_recipe behavior * rm accidentally commited output file * tidy a test up * empty commit for CI
* Deprecate characteristic function camel case names * Change cf names in example scripts * add tests for characteristic functions * news * deprecate constrainAsSpaceGroup * update news * change: emit a warning if a characteristic function goes to a negative value during refinement. The output goes to zero * Add tests for new CF behavior for non-physical input parameters * cf news * empty commit for CI
… signature changes (#199) * revert parameters in old function signatures to prevent errors when the name is specified in the signature * Change how the deprecated characteristic functions handle the signature change * Add test cases for the deprecated functions signature changes * news
Contributor
Author
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@copilot please fix the merge conflicts in this pull request. |
Co-authored-by: sbillinge <4254545+sbillinge@users.noreply.github.com>
The merge conflicts have been resolved. The branch |
Contributor
Author
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Ok, weirdly copilot didn't do it right. There are some unresolved merge conflicts still hanging around |
Contributor
Author
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@copilot the conflict merge was not successful. There is some unresolved merge text left over |
Co-authored-by: sbillinge <4254545+sbillinge@users.noreply.github.com>
Fixed in commit |
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