Merge pull request #134 from tacaswell/bld/inc_input_data

Bld/inc input data

Author: briantoby

.github/workflows/smoke_test.yml

@@ -45,3 +45,6 @@ jobs:
       # run install to see if it works
       - name: Build
         run: pixi run --manifest-path pixi/pixi.toml   -e ${{ matrix.env }} install${{ matrix.os.cmd_extra }}
+
+      - name: test
+        run: pixi run --manifest-path pixi/pixi.toml   -e ${{ matrix.env }} test

GSASII/inputs/meson.build

@@ -0,0 +1,15 @@
+foreach file: ['DefaultExpressions.txt', 'OriginTemplate2.otpu', 'versioninfo.txt', 'Xsect.dat']
+
+  install_data(
+    file,
+    install_tag: 'data',
+    install_dir: py.get_install_dir(subdir: 'GSASII/inputs')
+  )
+
+endforeach
+
+install_subdir(
+  'GSASIImacros',
+  install_tag: 'data',
+  install_dir: py.get_install_dir(subdir: 'GSASII/inputs')
+)

GSASII/meson.build

@@ -75,3 +75,4 @@ subdir('NIST_profile')
 subdir('imports')
 subdir('exports')
 subdir('icons')
+subdir('inputs')

pixi/pixi.lock

@@ -27,6 +27,8 @@ install-editable-win =  { cmd = "pip install -ve . --no-build-isolation" , cwd='
 build-and-go ={ depends_on= ["install", "ui"]}
 build-and-go-win ={ depends_on= ["install-win", "ui"]}
 
+test = {cmd = "python -m pytest ../" }
+
 ui = "python -m GSASII"
 
 
@@ -54,6 +56,7 @@ xmltodict = ">=0.14.2,<0.15"
 compilers = ">=1.8.0,<2"
 clang = ">=17.0.6,<20"
 pycifrw = ">=4.4.0"
+pytest = ">=8.3.4,<9"
 
 [feature.py311.dependencies]
 python = "<3.12,>=3.11"

pixi/pixi.toml

@@ -20,7 +20,7 @@ authors = [
 description = "Structural analysis from neutron and x-ray diffraction"
 readme = "README.md"
 license.file = "LICENSE"
-requires-python = ">=3.9"
+requires-python = ">=3.10"
 classifiers = [
   "Development Status :: 5 - Production/Stable",
   "Intended Audience :: Science/Research",
@@ -29,12 +29,11 @@ classifiers = [
   "Programming Language :: Fortran",
   "Programming Language :: Python :: Implementation :: CPython",
   "Programming Language :: Python :: 3 :: Only",
-  "Programming Language :: Python :: 3.9",
   "Programming Language :: Python :: 3.10",
   "Programming Language :: Python :: 3.11",
-  "Programming Language :: Python :: 3.12",   # in progress
+  "Programming Language :: Python :: 3.12",
+  "Programming Language :: Python :: 3.13",
   "Topic :: Scientific/Engineering",
-  "Typing :: Typed",
 ]
 keywords = ["diffraction", "crystallography", "diffraction",
 	    "powder diffraction", "SAXS", "reflectometry","neutron diffraction",	     "Rietveld"]

pyproject.toml

@@ -0,0 +1,5 @@
+from GSASII import GSASIIElem
+
+def test_get_xsection():
+    xsection = GSASIIElem.GetXsectionCoeff('Fe')
+    assert len(xsection) > 0