Merge pull request #124 from ipqa-research/test_psrk_groups

Test psrk groups

.github/workflows/docs.yml

@@ -20,6 +20,8 @@ jobs:
         sudo apt install -y gfortran-${GCC_V} python3-dev graphviz pandoc
         sudo pip install ford markdown
         pip install -r python/docs/requirements.txt
+        pip install -r python/requirements-build.txt
+        pip install python/
 
     - name: Build Developer Documentation
       run: |

python/docs/source/conf.py

@@ -50,6 +50,9 @@
 # =============================================================================
 # EXTRA CONF
 # =============================================================================
+# nbsphinx
+nbsphinx_execute = "always"
+
 autodoc_member_order = "bysource"
 
 bibtex_bibfiles = ["refs.bib"]

python/tests/models/gibbs_excess/test_unifac.py

@@ -0,0 +1,17 @@
+import numpy as np
+
+from yaeos import UNIFACVLE
+
+
+def test_against_caleb_thermo():
+    t = 150
+    n = [20.0, 70.0, 10.0]
+
+    groups = [{1: 2}, {1: 1, 2: 1, 14: 1}, {28: 1}]
+
+    model = UNIFACVLE(groups)
+
+    ln_gammas_expected = [0.84433781, -0.19063836, -2.93925506]
+    ln_gammas = model.ln_gamma(n, t)
+
+    assert np.allclose(ln_gammas, ln_gammas_expected, atol=1e-8)