Support Python 3.12 with CI, move tests to top level

.github/workflows/tests-on-pr.yml

@@ -0,0 +1,16 @@
+name: Tests on PR
+
+on:
+  push:
+    branches:
+      - main
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  validate:
+    uses: Billingegroup/release-scripts/.github/workflows/_tests-on-pr.yml@v0
+    with:
+      project: diffpy.srfit
+      c_extension: false
+      headless: false

environment.yml

@@ -0,0 +1,6 @@
+name: diffpy.srfit
+channels:
+  - conda-forge
+dependencies:
+  - python=3
+  - pip

pyproject.toml

@@ -1,20 +1,58 @@
+[build-system]
+requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "diffpy.srfit"
+dynamic=['version', 'dependencies']
+classifiers = [
+        'Development Status :: 5 - Production/Stable',
+        'Environment :: Console',
+        'Intended Audience :: Developers',
+        'Intended Audience :: Science/Research',
+        'Operating System :: MacOS :: MacOS X',
+        'Operating System :: Microsoft :: Windows',
+        'Operating System :: POSIX',
+        'Operating System :: Unix',
+        'Topic :: Scientific/Engineering :: Physics',
+        'Topic :: Scientific/Engineering :: Chemistry',
+]
+
+
+[tool.setuptools-git-versioning]
+enabled = true
+template = "{tag}"
+dev_template = "{tag}"
+dirty_template = "{tag}"
+
+[tool.setuptools.packages.find]
+where = ["src"]  # list of folders that contain the packages (["."] by default)
+include = ["*"]  # package names should match these glob patterns (["*"] by default)
+exclude = []  # exclude packages matching these glob patterns (empty by default)
+namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
+
+[tool.setuptools.dynamic]
+dependencies = {file = ["requirements/run.txt"]}
+
 [tool.black]
 line-length = 115
 include = '\.pyi?$'
 exclude = '''
 /(
-    \.git\
+    \.git
+  | \.hg
   | \.mypy_cache
   | \.tox
   | \.venv
-  | _build/
+  | \.rst
+  | \.txt
+  | _build
   | buck-out
   | build
   | dist
+
+  # The following are specific to Black, you probably don't want those.
   | blib2to3
-  | tests/data/
-  | hooks/post_gen_project.py$
-  | .*\.py$
-  | .*\.toml$
+  | tests/data
 )/
 '''

requirements/run.txt

@@ -0,0 +1,3 @@
+scipy
+numpy
+matplotlib

requirements/test.txt

@@ -0,0 +1,6 @@
+flake8
+pytest
+codecov
+coverage
+pytest-cov
+pytest-env

src/diffpy/srfit/tests/testbuilder.py → tests/test_builder.py

@@ -18,10 +18,10 @@
 import unittest
 
 import numpy
+from utils import _makeArgs, noObserversInGlobalBuilders
 
 import diffpy.srfit.equation.builder as builder
 import diffpy.srfit.equation.literals as literals
-from diffpy.srfit.tests.utils import _makeArgs, noObserversInGlobalBuilders
 
 
 class TestBuilder(unittest.TestCase):

src/diffpy/srfit/tests/testcharacteristicfunctions.py → tests/test_characteristicfunctions.py

@@ -18,9 +18,9 @@
 import unittest
 
 import numpy
+from utils import _msg_nosas, has_sas
 
 from diffpy.srfit.sas.sasimport import sasimport
-from diffpy.srfit.tests.utils import _msg_nosas, has_sas
 
 # Global variables to be assigned in setUp
 cf = None

src/diffpy/srfit/tests/testcontribution.py → tests/test_contribution.py

@@ -18,13 +18,13 @@
 import unittest
 
 from numpy import arange, array_equal, dot, sin
+from utils import noObserversInGlobalBuilders
 
 from diffpy.srfit.exceptions import SrFitError
 from diffpy.srfit.fitbase.fitcontribution import FitContribution
 from diffpy.srfit.fitbase.parameter import Parameter
 from diffpy.srfit.fitbase.profile import Profile
 from diffpy.srfit.fitbase.profilegenerator import ProfileGenerator
-from diffpy.srfit.tests.utils import noObserversInGlobalBuilders
 
 
 class TestContribution(unittest.TestCase):

src/diffpy/srfit/tests/testdiffpyparset.py → tests/test_diffpyparset.py

@@ -19,8 +19,7 @@
 import unittest
 
 import numpy
-
-from diffpy.srfit.tests.utils import _msg_nostructure, has_structure
+from utils import _msg_nostructure, has_structure
 
 # Global variables to be assigned in setUp
 Atom = Lattice = Structure = DiffpyStructureParSet = None

src/diffpy/srfit/tests/testequation.py → tests/test_equation.py

@@ -17,9 +17,10 @@
 
 import unittest
 
+from utils import _makeArgs, noObserversInGlobalBuilders
+
 import diffpy.srfit.equation.literals as literals
 from diffpy.srfit.equation import Equation
-from diffpy.srfit.tests.utils import _makeArgs, noObserversInGlobalBuilders
 
 
 class TestEquation(unittest.TestCase):

src/diffpy/srfit/tests/testfitrecipe.py → tests/test_fitrecipe.py

@@ -18,12 +18,12 @@
 import unittest
 
 from numpy import array_equal, dot, linspace, pi, sin
+from utils import capturestdout
 
 from diffpy.srfit.fitbase.fitcontribution import FitContribution
 from diffpy.srfit.fitbase.fitrecipe import FitRecipe
 from diffpy.srfit.fitbase.parameter import Parameter
 from diffpy.srfit.fitbase.profile import Profile
-from diffpy.srfit.tests.utils import capturestdout
 
 
 class TestFitRecipe(unittest.TestCase):

src/diffpy/srfit/tests/testfitresults.py → tests/test_fitresults.py

@@ -17,9 +17,10 @@
 
 import unittest
 
+from utils import datafile
+
 from diffpy.srfit.fitbase.fitrecipe import FitRecipe
 from diffpy.srfit.fitbase.fitresults import initializeRecipe
-from diffpy.srfit.tests.utils import datafile
 
 
 class TestInitializeRecipe(unittest.TestCase):

src/diffpy/srfit/tests/testobjcrystparset.py → tests/test_objcrystparset.py

@@ -18,8 +18,7 @@
 import unittest
 
 import numpy
-
-from diffpy.srfit.tests.utils import _msg_nopyobjcryst, has_pyobjcryst
+from utils import _msg_nopyobjcryst, has_pyobjcryst
 
 # Global variables to be assigned in setUp
 ObjCrystCrystalParSet = spacegroups = None

src/diffpy/srfit/tests/testpdf.py → tests/test_pdf.py

@@ -20,16 +20,10 @@
 import unittest
 
 import numpy
+from utils import _msg_nosrreal, _msg_nostructure, datafile, has_srreal, has_structure
 
 from diffpy.srfit.exceptions import SrFitError
 from diffpy.srfit.pdf import PDFContribution, PDFGenerator, PDFParser
-from diffpy.srfit.tests.utils import (
-    _msg_nosrreal,
-    _msg_nostructure,
-    datafile,
-    has_srreal,
-    has_structure,
-)
 
 # ----------------------------------------------------------------------------
 

src/diffpy/srfit/tests/testprofile.py → tests/test_profile.py

@@ -20,10 +20,10 @@
 import unittest
 
 from numpy import allclose, arange, array, array_equal, ones_like
+from utils import datafile
 
 from diffpy.srfit.exceptions import SrFitError
 from diffpy.srfit.fitbase.profile import Profile
-from diffpy.srfit.tests.utils import datafile
 
 
 class TestProfile(unittest.TestCase):

src/diffpy/srfit/tests/testrecipeorganizer.py → tests/test_recipeorganizer.py

@@ -18,6 +18,7 @@
 import unittest
 
 import numpy
+from utils import capturestdout
 
 from diffpy.srfit.equation.builder import EquationFactory
 from diffpy.srfit.fitbase.calculator import Calculator
@@ -27,7 +28,6 @@
     RecipeOrganizer,
     equationFromString,
 )
-from diffpy.srfit.tests.utils import capturestdout
 
 # ----------------------------------------------------------------------------
 

src/diffpy/srfit/tests/testsas.py → tests/test_sas.py

@@ -18,10 +18,10 @@
 import unittest
 
 import numpy
+from utils import _msg_nosas, datafile, has_sas
 
 from diffpy.srfit.sas import SASGenerator, SASParser, SASProfile
 from diffpy.srfit.sas.sasimport import sasimport
-from diffpy.srfit.tests.utils import _msg_nosas, datafile, has_sas
 
 # ----------------------------------------------------------------------------
 

src/diffpy/srfit/tests/testsgconstraints.py → tests/test_sgconstraints.py

@@ -18,8 +18,7 @@
 import unittest
 
 import numpy
-
-from diffpy.srfit.tests.utils import (
+from utils import (
     _msg_nopyobjcryst,
     _msg_nostructure,
     datafile,

src/diffpy/srfit/tests/speedtest.py → tests/test_speed.py

@@ -20,10 +20,10 @@
 import random
 
 import numpy
+from utils import _makeArgs
 
 import diffpy.srfit.equation.literals as literals
 import diffpy.srfit.equation.visitors as visitors
-from diffpy.srfit.tests.utils import _makeArgs
 
 x = numpy.arange(0, 20, 0.05)
 

src/diffpy/srfit/tests/testvisitors.py → tests/test_visitors.py

@@ -17,9 +17,10 @@
 
 import unittest
 
+from utils import _makeArgs
+
 import diffpy.srfit.equation.literals as literals
 import diffpy.srfit.equation.visitors as visitors
-from diffpy.srfit.tests.utils import _makeArgs
 
 
 class TestValidator(unittest.TestCase):

src/diffpy/srfit/tests/utils.py → tests/utils.py

@@ -15,13 +15,13 @@
 
 """Helper routines for testing."""
 
+import logging as logger
 import sys
 
 import six
 
 import diffpy.srfit.equation.literals as literals
 from diffpy.srfit.sas.sasimport import sasimport
-from diffpy.srfit.tests import logger
 
 # Resolve availability of optional third-party packages.