Merge pull request #602 from bobmyhill/test_pycddlib

add test suite for full pycddlib to GitHub actions

.github/workflows/main.yml

@@ -58,3 +58,32 @@ jobs:
     - name: test
       run: |
         PYTHON=python ./test.sh
+
+  linux_full_pycddlib:
+    name: test with full pycddlib
+    runs-on: [ubuntu-24.04]
+
+    strategy:
+      matrix:
+        python-versions: ['3.9', '3.10', '3.11', '3.12']
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-versions }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-versions }}
+    - name: setup
+      run: |
+        sudo apt update && sudo apt install --yes \
+         libcdd-dev \
+         libgmp-dev \
+         numdiff \
+         texlive \
+         texlive-latex-extra
+        python -m pip install --upgrade pip
+        pip install pycddlib autograd # this is optional
+        python --version
+    - name: test with full pycddlib
+      run: |
+        PYTHON=python ./test.sh

burnman/classes/polytope.py

@@ -7,7 +7,6 @@
 
 import importlib
 import numpy as np
-from sympy import Rational
 from fractions import Fraction
 from scipy.spatial import Delaunay
 from scipy.special import comb

test.sh

@@ -26,6 +26,10 @@ echo ""
 echo "Dependency tree:"
 $PYTHON -m pip install -q pipdeptree .
 $PYTHON -m pipdeptree -p burnman -d 1 2> /dev/null
+pycddlib_version=`pip freeze | grep "pycddlib=" | awk -F"==" '{print $2}'`
+if [ ! -z "${pycddlib_version}" ]
+then echo "└── pycddlib [optional, installed: ${pycddlib_version}]"
+fi
 echo ""
 
 # Quietly install optional modules after burnman

tests/test_polytope.py

@@ -2,12 +2,16 @@
 import unittest
 from util import BurnManTest
 import numpy as np
+from sympy import Matrix
+from fractions import Fraction
+import importlib
 
 from burnman import Composite
-from burnman.minerals import SLB_2011
+from burnman.minerals import SLB_2011, JH_2015
 from burnman.tools.polytope import solution_polytope_from_charge_balance
 from burnman.tools.polytope import solution_polytope_from_endmember_occupancies
 from burnman.tools.polytope import simplify_composite_with_composition
+from burnman import MaterialPolytope
 
 
 class polytope(BurnManTest):
@@ -62,6 +66,47 @@ def test_simplify_composite_and_composition(self):
         self.assertEqual(strings[1], "[Mg]3[Mg][Si]")
         self.assertArraysAlmostEqual([0.1, 0.9], new_gt.molar_fractions)
 
+    def test_cddlib_versions(self):
+        gt = JH_2015.garnet()
+        endmember_occupancies = gt.solution_model.endmember_occupancies
+
+        n_sites = sum(endmember_occupancies[0])
+        n_occs = endmember_occupancies.shape[1]
+
+        nullspace = np.array(Matrix(endmember_occupancies).nullspace(), dtype=float)
+
+        equalities = np.zeros((len(nullspace) + 1, n_occs + 1))
+        equalities[0, 0] = -n_sites
+        equalities[0, 1:] = 1
+        if len(nullspace) > 0:
+            try:
+                equalities[1:, 1:] = nullspace
+            except ValueError:
+                equalities[1:, 1:] = nullspace[:, :, 0]
+
+        pos_constraints = np.concatenate(
+            (
+                np.zeros((len(equalities[0]) - 1, 1)),
+                np.identity(len(equalities[0]) - 1),
+            ),
+            axis=1,
+        )
+
+        equalities = np.array([[Fraction(v) for v in r] for r in equalities])
+        pos_constraints = np.array([[Fraction(v) for v in r] for r in pos_constraints])
+
+        poly = MaterialPolytope(
+            equalities,
+            pos_constraints,
+            independent_endmember_occupancies=endmember_occupancies,
+        )
+
+        try:
+            _ = importlib.import_module("cdd.gmp")
+            self.assertTrue(type(poly.raw_vertices[0][0]) is Fraction)
+        except ImportError:
+            self.assertTrue(type(poly.raw_vertices[0][0]) is float)
+
 
 if __name__ == "__main__":
     unittest.main()