Merge pull request #89 from Sparks29032/build_restructure

Refactor src and switch to pyproject.toml

.coveragerc

@@ -1,6 +1,6 @@
 [run]
 source = 
-    diffpy/pdfmorph/
+    src/diffpy/pdfmorph/
 [report]
 omit =
     */python?.?/*

.github/workflows/main.yml

@@ -50,6 +50,7 @@ jobs:
         shell: bash -l {0}
         run: |
           conda activate test
-          coverage run run_tests.py
+          pdfmorph --help  # Check run on command line
+          python -m coverage run run_tests.py  # use `python -m` to search for modules within env
           coverage report -m
           codecov

README.rst

@@ -148,7 +148,7 @@ Feel free to fork the project and contribute! To install PDFmorph
 in a development mode where the source files are used directly
 rather than copied to a system directory, use ::
 
-     python setup.py develop --user
+     python -m pip install -e .
 
 
 CONTACTS

environment.yml

@@ -1,4 +1,4 @@
-name: regolith
+name: diffpy.pdfmorph
 channels:
   - conda-forge
 dependencies:

pyproject.toml

@@ -0,0 +1,54 @@
+[build-system]
+requires = ["setuptools>=62.0", "setuptools-git-versioning<2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "diffpy.pdfmorph"
+dynamic=['version']
+authors = [
+  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+]
+maintainers = [
+  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+]
+description = "Tools for manipulating and comparing PDF profiles."
+keywords = ["diffpy PDF"]
+readme = "README.rst"
+requires-python = ">=3.10"
+classifiers = [
+        'Development Status :: 4 - Beta',
+        'Environment :: Console',
+        'Intended Audience :: Science/Research',
+        'License :: OSI Approved :: BSD License',
+        'Operating System :: MacOS :: MacOS X',
+        'Operating System :: Microsoft :: Windows',
+        'Operating System :: POSIX',
+        'Operating System :: Unix',
+        'Programming Language :: Python :: 3.10',
+        'Programming Language :: Python :: 3.11',
+        'Programming Language :: Python :: 3.12',
+	'Topic :: Scientific/Engineering :: Chemistry',
+        'Topic :: Scientific/Engineering :: Physics',
+]
+
+[project.scripts]
+pdfmorph = "diffpy.pdfmorph.pdfmorphapp:main"
+
+[project.urls]
+Homepage = "https://github.com/diffpy/diffpy.pdfmorph/"
+Issues = "https://github.com/diffpy/diffpy.pdfmorph/issues"
+
+[tool.pytest.ini_options]
+pythonpath = ["src"]
+
+[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 = ["diffpy*"]  # package names should match these glob patterns (["*"] by default)
+exclude = ["diffpy.pdfmorph.tests*"]  # exclude packages matching these glob patterns (empty by default)
+namespaces = false  # to disable scanning PEP 420 namespaces (true by default)