From 949d5a49dc5bb3808185ed205253c1176e8d895b Mon Sep 17 00:00:00 2001
From: Thomas A Caswell <tcaswell@bnl.gov>
Date: Tue, 21 Jan 2025 20:04:51 -0500
Subject: [PATCH 1/3] BLD: install data files with code

---
 GSASII/inputs/meson.build | 15 +++++++++++++++
 GSASII/meson.build        |  1 +
 2 files changed, 16 insertions(+)
 create mode 100644 GSASII/inputs/meson.build

diff --git a/GSASII/inputs/meson.build b/GSASII/inputs/meson.build
new file mode 100644
index 000000000..a696940ad
--- /dev/null
+++ b/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')
+)
diff --git a/GSASII/meson.build b/GSASII/meson.build
index e7aabac85..49a3b7ff6 100644
--- a/GSASII/meson.build
+++ b/GSASII/meson.build
@@ -75,3 +75,4 @@ subdir('NIST_profile')
 subdir('imports')
 subdir('exports')
 subdir('icons')
+subdir('inputs')

From 244e4488b9222b2980ec90c425bbcd2c8f96bb02 Mon Sep 17 00:00:00 2001
From: Thomas A Caswell <tcaswell@bnl.gov>
Date: Tue, 21 Jan 2025 20:05:15 -0500
Subject: [PATCH 2/3] TST/CI: add test for getting cross section + run tests on
 CI

---
 .github/workflows/smoke_test.yml |   3 +
 pixi/pixi.lock                   | 103 +++++++++++++++++++++++++++++++
 pixi/pixi.toml                   |   3 +
 tests/test_elm.py                |   5 ++
 4 files changed, 114 insertions(+)
 create mode 100644 tests/test_elm.py

diff --git a/.github/workflows/smoke_test.yml b/.github/workflows/smoke_test.yml
index 7371af902..3fe00500e 100644
--- a/.github/workflows/smoke_test.yml
+++ b/.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
diff --git a/pixi/pixi.lock b/pixi/pixi.lock
index 5e2e5fecb..d41fa1925 100644
--- a/pixi/pixi.lock
+++ b/pixi/pixi.lock
@@ -42,6 +42,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/donfig-0.8.1.post1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/double-conversion-3.3.0-h59595ed_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/epoxy-1.5.10-h166bdaf_1.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/expat-2.6.4-h5888daf_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2
@@ -81,6 +82,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-3.10.0-he073ed8_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.1-h166bdaf_0.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.4.8-py312h84d6215_0.conda
@@ -169,6 +171,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh8b19718_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.44.2-h29eaf8c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pkg-config-0.29.2-h4bc722e_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb9d3cd8_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pycifrw-4.4.6-py312h66e93f0_2.conda
@@ -179,6 +182,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pyside6-6.8.1-py312h91f0f75_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.8-h9e4cc4f_1_cpython.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -264,6 +268,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cython-3.0.11-py312hde4cb15_2.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/donfig-0.8.1.post1-pyhd8ed1ab_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.55.3-py312h998013c_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fortran-compiler-1.9.0-h5692697_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.12.1-hadb7bae_2.conda
@@ -280,6 +285,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/isl-0.26-imath32_h347afa1_101.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.4.8-py312h2c4a281_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.21.3-h237132a_0.conda
@@ -344,6 +350,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-11.1.0-py312h50aef2c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh8b19718_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pkg-config-0.29.2-hde07d2e_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hd74edd7_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycifrw-4.4.6-py312h024a12e_2.conda
@@ -353,6 +360,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject-metadata-0.9.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.8-hc22306f_1_cpython.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -412,6 +420,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/cython-3.0.11-py313h7176d0d_3.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/double-conversion-3.3.0-h63175ca_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/fasteners-0.19-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang-19.1.6-hbeecb71_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang_impl_win-64-19.1.6-h719f0c7_0.conda
@@ -437,6 +446,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/intel-openmp-2024.2.1-h57928b3_1083.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/kiwisolver-1.4.7-py313h1ec8472_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/krb5-1.21.3-hdf4eb48_0.conda
@@ -495,6 +505,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh145f28c_2.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pixman-0.44.2-had0cd8c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pkg-config-0.29.2-h88c491f_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pthread-stubs-0.4-h0e40799_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pycifrw-4.4.6-py313ha7868ed_2.conda
@@ -505,6 +516,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pyside6-6.8.1-py313h3e3797f_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyh09c184e_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/python-3.13.1-h071d269_105_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -579,6 +591,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/linux-64/dbus-1.13.6-h5008d03_3.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/double-conversion-3.3.0-h59595ed_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/epoxy-1.5.10-h166bdaf_1.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/expat-2.6.4-h5888daf_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/fasteners-0.19-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2
@@ -619,6 +632,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-3.10.0-he073ed8_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.1-h166bdaf_0.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.4.7-py310h3788b33_0.conda
@@ -707,6 +721,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh8b19718_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.44.2-h29eaf8c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pkg-config-0.29.2-h4bc722e_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb9d3cd8_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pycifrw-4.4.6-py310ha75aee5_2.conda
@@ -717,6 +732,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pyside6-6.8.1-py310hfd10a26_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.10.16-he725a3c_1_cpython.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -798,6 +814,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cxx-compiler-1.9.0-hba80287_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cython-3.0.11-py310h1dbcdd0_3.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/fasteners-0.19-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.55.3-py310hc74094e_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fortran-compiler-1.9.0-h5692697_0.conda
@@ -815,6 +832,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/isl-0.26-imath32_h347afa1_101.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.4.7-py310h7306fd8_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.21.3-h237132a_0.conda
@@ -879,6 +897,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-11.1.0-py310h61efb56_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh8b19718_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pkg-config-0.29.2-hde07d2e_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hd74edd7_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycifrw-4.4.6-py310h493c2e1_2.conda
@@ -888,6 +907,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject-metadata-0.9.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.10.16-h870587a_1_cpython.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -944,6 +964,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/cython-3.0.11-py310he320566_3.conda
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       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.8-hc22306f_1_cpython.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -2024,6 +2068,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/win-64/cython-3.0.11-py312h6018fb9_3.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/donfig-0.8.1.post1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/double-conversion-3.3.0-h63175ca_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang-19.1.6-hbeecb71_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang_impl_win-64-19.1.6-h719f0c7_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang_win-64-19.1.6-h719f0c7_0.conda
@@ -2048,6 +2093,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/intel-openmp-2024.2.1-h57928b3_1083.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/kiwisolver-1.4.8-py312hc790b64_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/krb5-1.21.3-hdf4eb48_0.conda
@@ -2105,6 +2151,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh8b19718_2.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pixman-0.44.2-had0cd8c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pkg-config-0.29.2-h88c491f_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pthread-stubs-0.4-h0e40799_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pycifrw-4.4.6-py312h4389bb4_2.conda
@@ -2115,6 +2162,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pyside6-6.8.1-py312h2ee7485_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyh09c184e_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/python-3.12.8-h3f84c4b_1_cpython.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -2193,6 +2241,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/linux-64/dbus-1.13.6-h5008d03_3.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/double-conversion-3.3.0-h59595ed_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/epoxy-1.5.10-h166bdaf_1.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/expat-2.6.4-h5888daf_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/fasteners-0.19-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2
@@ -2233,6 +2282,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-3.10.0-he073ed8_18.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.1-h166bdaf_0.tar.bz2
       - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.4.7-py313h33d0bda_0.conda
@@ -2320,6 +2370,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh145f28c_2.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.44.2-h29eaf8c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pkg-config-0.29.2-h4bc722e_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb9d3cd8_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pycifrw-4.4.6-py313h536fd9c_2.conda
@@ -2330,6 +2381,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/pyside6-6.8.1-py313h5f61773_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.1-ha99a958_105_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -2410,6 +2462,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cxx-compiler-1.9.0-hba80287_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cython-3.0.11-py313h80254e6_3.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/fasteners-0.19-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.55.3-py313ha9b7d5b_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fortran-compiler-1.9.0-h5692697_0.conda
@@ -2427,6 +2480,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/isl-0.26-imath32_h347afa1_101.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.4.7-py313hf9c7212_0.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.21.3-h237132a_0.conda
@@ -2492,6 +2546,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-11.1.0-py313hb37fac4_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh145f28c_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pkg-config-0.29.2-hde07d2e_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hd74edd7_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycifrw-4.4.6-py313h20a7fcf_2.conda
@@ -2501,6 +2556,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject-metadata-0.9.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.1-h4f43103_105_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -2556,6 +2612,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/cython-3.0.11-py313h7176d0d_3.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/double-conversion-3.3.0-h63175ca_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/fasteners-0.19-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang-19.1.6-hbeecb71_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/flang_impl_win-64-19.1.6-h719f0c7_0.conda
@@ -2581,6 +2638,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.10-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/imageio-2.36.1-pyh12aca89_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.5.0-pyha770c72_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/intel-openmp-2024.2.1-h57928b3_1083.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/kiwisolver-1.4.7-py313h1ec8472_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/krb5-1.21.3-hdf4eb48_0.conda
@@ -2639,6 +2697,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pip-24.3.1-pyh145f28c_2.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pixman-0.44.2-had0cd8c_0.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pkg-config-0.29.2-h88c491f_1009.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pthread-stubs-0.4-h0e40799_1002.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pycifrw-4.4.6-py313ha7868ed_2.conda
@@ -2649,6 +2708,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/noarch/pyproject_hooks-1.2.0-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/pyside6-6.8.1-py313h3e3797f_0.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyh09c184e_7.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/python-3.13.1-h071d269_105_cp313.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-build-1.2.2.post1-pyhff2d567_1.conda
       - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda
@@ -4165,6 +4225,14 @@ packages:
   license_family: MIT
   size: 1440699
   timestamp: 1648505042260
+- conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.2.2-pyhd8ed1ab_1.conda
+  sha256: cbde2c64ec317118fc06b223c5fd87c8a680255e7348dd60e7b292d2e103e701
+  md5: a16662747cdeb9abbac74d0057cc976e
+  depends:
+  - python >=3.9
+  license: MIT and PSF-2.0
+  size: 20486
+  timestamp: 1733208916977
 - conda: https://conda.anaconda.org/conda-forge/linux-64/expat-2.6.4-h5888daf_0.conda
   sha256: 1848c7db9e264e3b8036ee133d570dd880422983cd20dd9585a505289606d276
   md5: 1d6afef758879ef5ee78127eb4cd2c4a
@@ -5210,6 +5278,15 @@ packages:
   license_family: APACHE
   size: 28623
   timestamp: 1733223207185
+- conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda
+  sha256: 0ec8f4d02053cd03b0f3e63168316530949484f80e16f5e2fb199a1d117a89ca
+  md5: 6837f3eff7dcea42ecd714ce1ac2b108
+  depends:
+  - python >=3.9
+  license: MIT
+  license_family: MIT
+  size: 11474
+  timestamp: 1733223232820
 - conda: https://conda.anaconda.org/conda-forge/win-64/intel-openmp-2024.2.1-h57928b3_1083.conda
   sha256: 0fd2b0b84c854029041b0ede8f4c2369242ee92acc0092f8407b1fe9238a8209
   md5: 2d89243bfb53652c182a7c73182cce4f
@@ -8717,6 +8794,15 @@ packages:
   license_family: GPL
   size: 36118
   timestamp: 1720806338740
+- conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda
+  sha256: 122433fc5318816b8c69283aaf267c73d87aa2d09ce39f64c9805c9a3b264819
+  md5: e9dcbce5f45f9ee500e728ae58b605b6
+  depends:
+  - python >=3.9
+  license: MIT
+  license_family: MIT
+  size: 23595
+  timestamp: 1733222855563
 - conda: https://conda.anaconda.org/conda-forge/noarch/ply-3.11-pyhd8ed1ab_3.conda
   sha256: bae453e5cecf19cab23c2e8929c6e30f4866d996a8058be16c797ed4b935461f
   md5: fd5062942bfa1b0bd5e0d2a4397b099e
@@ -9152,6 +9238,23 @@ packages:
   license_family: BSD
   size: 21085
   timestamp: 1733217331982
+- conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.4-pyhd8ed1ab_1.conda
+  sha256: 75245ca9d0cbd6d38bb45ec02430189a9d4c21c055c5259739d738a2298d61b3
+  md5: 799ed216dc6af62520f32aa39bc1c2bb
+  depends:
+  - colorama
+  - exceptiongroup >=1.0.0rc8
+  - iniconfig
+  - packaging
+  - pluggy <2,>=1.5
+  - python >=3.9
+  - tomli >=1
+  constrains:
+  - pytest-faulthandler >=2
+  license: MIT
+  license_family: MIT
+  size: 259195
+  timestamp: 1733217599806
 - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.10.16-he725a3c_1_cpython.conda
   build_number: 1
   sha256: 3f90a2d5062a73cd2dd8a0027718aee1db93f7975b9cfe529e2c9aeec2db262e
diff --git a/pixi/pixi.toml b/pixi/pixi.toml
index f7419f97a..60e2602c0 100644
--- a/pixi/pixi.toml
+++ b/pixi/pixi.toml
@@ -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"
diff --git a/tests/test_elm.py b/tests/test_elm.py
new file mode 100644
index 000000000..f6e17bf13
--- /dev/null
+++ b/tests/test_elm.py
@@ -0,0 +1,5 @@
+from GSASII import GSASIIElem
+
+def test_get_xsection():
+    xsection = GSASIIElem.GetXsectionCoeff('Fe')
+    assert len(xsection) > 0

From a08cf501fb70cd894a81a0deede378d4b4b9e388 Mon Sep 17 00:00:00 2001
From: Thomas A Caswell <tcaswell@bnl.gov>
Date: Tue, 21 Jan 2025 20:10:16 -0500
Subject: [PATCH 3/3] BLD: update pyproject.toml Python classifiers

---
 pyproject.toml | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 84f72ab81..8c33efca5 100644
--- a/pyproject.toml
+++ b/pyproject.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"]