diffpy.srfit 3.3.1rc0__tar.gz → 3.4.0rc0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/PKG-INFO +3 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/README.rst +2 -2
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/pyproject.toml +6 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/__init__.py +26 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/builder.py +437 -181
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/equationmod.py +142 -61
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/literals/__init__.py +2 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/literals/abcs.py +2 -2
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/literals/argument.py +47 -19
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/literals/literal.py +50 -10
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/literals/operators.py +53 -12
- diffpy_srfit-3.4.0rc0/src/diffpy/srfit/equation/visitors/__init__.py +177 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/visitors/argfinder.py +37 -17
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/visitors/printer.py +53 -14
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/visitors/swapper.py +43 -21
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/visitors/validator.py +34 -13
- diffpy_srfit-3.4.0rc0/src/diffpy/srfit/equation/visitors/visitor.py +143 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/calculator.py +54 -45
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/configurable.py +11 -2
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/fitcontribution.py +72 -59
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/fithook.py +82 -45
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/fitrecipe.py +111 -107
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/fitresults.py +13 -8
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/parameter.py +66 -23
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/parameterset.py +48 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/profile.py +58 -55
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/profilegenerator.py +70 -68
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/profileparser.py +9 -9
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/recipeorganizer.py +166 -138
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/restraint.py +12 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/simplerecipe.py +81 -77
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/interface/interface.py +8 -10
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/basepdfgenerator.py +2 -2
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/characteristicfunctions.py +11 -9
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/pdfcontribution.py +3 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/pdfparser.py +1 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/sasgenerator.py +2 -2
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/sasparameter.py +3 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/sasprofile.py +4 -4
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/bvsrestraint.py +7 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/cctbxparset.py +11 -11
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/diffpyparset.py +31 -31
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/objcrystparset.py +88 -68
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/sgconstraints.py +9 -9
- diffpy_srfit-3.4.0rc0/src/diffpy/srfit/util/__init__.py +68 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/util/argbinders.py +12 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/util/inpututils.py +37 -11
- diffpy_srfit-3.4.0rc0/src/diffpy/srfit/util/nameutils.py +96 -0
- diffpy_srfit-3.4.0rc0/src/diffpy/srfit/util/observable.py +170 -0
- diffpy_srfit-3.4.0rc0/src/diffpy/srfit/util/tagmanager.py +268 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/util/weakrefcallable.py +40 -44
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy.srfit.egg-info/PKG-INFO +3 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy.srfit.egg-info/SOURCES.txt +18 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/conftest.py +141 -21
- diffpy_srfit-3.4.0rc0/tests/deprecated/__init__.py +0 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_constraint_deprecations.py +109 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_equation_deprecations.py +462 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_fitcontribution_deprecations.py +125 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_fitrecipe_deprecations.py +388 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_fitresults_deprecations.py +167 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_parameter_deprecations.py +192 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_parameterset_deprecations.py +103 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_profile_deprecations.py +109 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_profileparser_deprecations.py +134 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_recipeorganizer_deprecations.py +318 -0
- diffpy_srfit-3.4.0rc0/tests/deprecated/test_util_deprecations.py +302 -0
- diffpy_srfit-3.4.0rc0/tests/test_builder.py +493 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_characteristicfunctions.py +4 -1
- diffpy_srfit-3.4.0rc0/tests/test_constraint.py +95 -0
- diffpy_srfit-3.4.0rc0/tests/test_contribution.py +481 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_diffpyparset.py +40 -18
- diffpy_srfit-3.4.0rc0/tests/test_equation.py +234 -0
- diffpy_srfit-3.4.0rc0/tests/test_fitrecipe.py +1304 -0
- diffpy_srfit-3.4.0rc0/tests/test_fitresults.py +123 -0
- diffpy_srfit-3.4.0rc0/tests/test_inpututils.py +70 -0
- diffpy_srfit-3.4.0rc0/tests/test_interface.py +55 -0
- diffpy_srfit-3.4.0rc0/tests/test_literals.py +283 -0
- diffpy_srfit-3.4.0rc0/tests/test_nameutils.py +74 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_objcrystparset.py +112 -49
- diffpy_srfit-3.4.0rc0/tests/test_observable.py +42 -0
- diffpy_srfit-3.4.0rc0/tests/test_parameter.py +263 -0
- diffpy_srfit-3.4.0rc0/tests/test_parameterset.py +143 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_pdfcontribution.py +2 -2
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_pdfgenerator.py +5 -5
- diffpy_srfit-3.4.0rc0/tests/test_profile.py +380 -0
- diffpy_srfit-3.4.0rc0/tests/test_profilegenerator.py +92 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_profileparser.py +64 -76
- diffpy_srfit-3.4.0rc0/tests/test_recipeorganizer.py +1044 -0
- diffpy_srfit-3.4.0rc0/tests/test_restraint.py +73 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_sas.py +3 -3
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_sgconstraints.py +6 -6
- diffpy_srfit-3.4.0rc0/tests/test_simplerecipe.py +332 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_speed.py +22 -22
- diffpy_srfit-3.4.0rc0/tests/test_tagmanager.py +206 -0
- diffpy_srfit-3.4.0rc0/tests/test_util.py +36 -0
- diffpy_srfit-3.4.0rc0/tests/test_visitors.py +257 -0
- diffpy_srfit-3.4.0rc0/tests/test_weakrefcallable.py +203 -0
- diffpy_srfit-3.3.1rc0/src/diffpy/srfit/equation/visitors/__init__.py +0 -100
- diffpy_srfit-3.3.1rc0/src/diffpy/srfit/equation/visitors/visitor.py +0 -62
- diffpy_srfit-3.3.1rc0/src/diffpy/srfit/util/__init__.py +0 -50
- diffpy_srfit-3.3.1rc0/src/diffpy/srfit/util/nameutils.py +0 -45
- diffpy_srfit-3.3.1rc0/src/diffpy/srfit/util/observable.py +0 -93
- diffpy_srfit-3.3.1rc0/src/diffpy/srfit/util/tagmanager.py +0 -164
- diffpy_srfit-3.3.1rc0/tests/test_builder.py +0 -284
- diffpy_srfit-3.3.1rc0/tests/test_constraint.py +0 -109
- diffpy_srfit-3.3.1rc0/tests/test_contribution.py +0 -349
- diffpy_srfit-3.3.1rc0/tests/test_equation.py +0 -203
- diffpy_srfit-3.3.1rc0/tests/test_fitrecipe.py +0 -1248
- diffpy_srfit-3.3.1rc0/tests/test_fitresults.py +0 -277
- diffpy_srfit-3.3.1rc0/tests/test_literals.py +0 -220
- diffpy_srfit-3.3.1rc0/tests/test_parameter.py +0 -218
- diffpy_srfit-3.3.1rc0/tests/test_parameterset.py +0 -81
- diffpy_srfit-3.3.1rc0/tests/test_profile.py +0 -397
- diffpy_srfit-3.3.1rc0/tests/test_profilegenerator.py +0 -92
- diffpy_srfit-3.3.1rc0/tests/test_recipeorganizer.py +0 -810
- diffpy_srfit-3.3.1rc0/tests/test_restraint.py +0 -73
- diffpy_srfit-3.3.1rc0/tests/test_tagmanager.py +0 -112
- diffpy_srfit-3.3.1rc0/tests/test_visitors.py +0 -220
- diffpy_srfit-3.3.1rc0/tests/test_weakrefcallable.py +0 -146
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/AUTHORS.rst +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/LICENSE.rst +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/LICENSE_DANSE.rst +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/MANIFEST.in +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/requirements/build.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/requirements/conda.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/requirements/docs.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/requirements/pip.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/requirements/tests.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/setup.cfg +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/equation/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/exceptions.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/constraint.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/fitbase/validatable.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/interface/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/debyepdfgenerator.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/pdf/pdfgenerator.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/prcalculator.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/sasimport.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/sas/sasparser.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/srfit_app.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/basestructureparset.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/structure/srrealparset.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy/srfit/version.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy.srfit.egg-info/dependency_links.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy.srfit.egg-info/entry_points.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy.srfit.egg-info/requires.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/src/diffpy.srfit.egg-info/top_level.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/__init__.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/debug.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/run.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_pdfparser.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/test_version.py +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/LaMnO3.stru +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/ni-q27r100-neutron.gr +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/ni.cif +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/nom-mno-neutron.gr +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/results.res +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/sas_ascii_test_1.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/sas_ellipsoid_testdata.txt +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/si-q27r60-xray.gr +0 -0
- {diffpy_srfit-3.3.1rc0 → diffpy_srfit-3.4.0rc0}/tests/testdata/testdata.txt +0 -0
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Author-email: Christopher Farrow <farrowch@gmail.com>, Pavol Juhas <pavol.juhas@gmail.com>, Caden Myers <cjm2304@columbia.edu>, "Simon J. L. Billinge" <sbillinge@ucsb.edu>
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:target: https://codecov.io/gh/diffpy/diffpy.srfit
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@@ -58,6 +58,12 @@ diffpy-srfit = "diffpy.srfit.srfit_app:main"
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[tool.setuptools.dynamic]
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dependencies = {file = ["requirements/pip.txt"]}
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[tool.pytest.ini_options]
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# Fail when srfit source calls one of srfit's own deprecated names.
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filterwarnings = [
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"error:'diffpy\\.srfit\\.:DeprecationWarning:diffpy\\.srfit",
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]
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[tool.codespell]
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exclude-file = ".codespell/ignore_lines.txt"
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ignore-words = ".codespell/ignore_words.txt"
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@@ -16,6 +16,32 @@
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##############################################################################
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"""Generalized code base for modeling problems."""
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__all__ = [
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"Calculator",
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"FitContribution",
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"FitHook",
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"FitRecipe",
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"FitResults",
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"PlotFitHook",
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"Profile",
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"ProfileGenerator",
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"ProfileParser",
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"SimpleRecipe",
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]
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from diffpy.srfit.fitbase import (
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Calculator,
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FitContribution,
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FitHook,
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FitRecipe,
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FitResults,
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PlotFitHook,
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Profile,
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ProfileGenerator,
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ProfileParser,
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SimpleRecipe,
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)
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# package version
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from diffpy.srfit.version import __version__ # noqa
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