Merge branch 'develop' into pdf

Author: AndrewSazonov

.github/workflows/ci-testing.yaml

@@ -51,6 +51,10 @@ jobs:
         shell: bash
         run: python -m pip install -r requirements.txt
 
+      - name: Run Python unit tests
+        shell: bash
+        run: PYTHONPATH=$(pwd)/src python -m pytest tests/unit_tests/ --color=yes -n auto
+
       - name: Run Python functional tests
         shell: bash
         run: PYTHONPATH=$(pwd)/src python -m pytest tests/functional_tests/ --color=yes -n auto

examples/single-fit_basic-usage.py

@@ -64,8 +64,6 @@
 
 # Unit cell parameters
 project.sample_models['lbco'].cell.length_a = 3.88
-#project.sample_models['lbco'].cell.length_b = 3.8909  # Symmetry constraints are temporarily disabled
-#project.sample_models['lbco'].cell.length_c = 3.8909  # Symmetry constraints are temporarily disabled
 
 # Atom sites
 project.sample_models['lbco'].atom_sites.add(label='La',
@@ -277,17 +275,16 @@
 
 # Set aliases for parameters
 project.analysis.aliases.add(
-    alias='biso_La',
-    param=project.sample_models['lbco'].atom_sites['La'].b_iso
+    label='biso_La',
+    param_uid=project.sample_models['lbco'].atom_sites['La'].b_iso.uid
 )
 project.analysis.aliases.add(
-    alias='biso_Ba',
-    param=project.sample_models['lbco'].atom_sites['Ba'].b_iso
+    label='biso_Ba',
+    param_uid=project.sample_models['lbco'].atom_sites['Ba'].b_iso.uid
 )
 
 # Set constraints
 project.analysis.constraints.add(
-    id="1",
     lhs_alias='biso_Ba',
     rhs_expr='biso_La'
 )
@@ -310,18 +307,17 @@
 
 # Set more aliases for parameters
 project.analysis.aliases.add(
-    alias='occ_La',
-    param=project.sample_models['lbco'].atom_sites['La'].occupancy
+    label='occ_La',
+    param_uid=project.sample_models['lbco'].atom_sites['La'].occupancy.uid
 )
 project.analysis.aliases.add(
-    alias='occ_Ba',
-    param=project.sample_models['lbco'].atom_sites['Ba'].occupancy
+    label='occ_Ba',
+    param_uid=project.sample_models['lbco'].atom_sites['Ba'].occupancy.uid
 )
 
 # Set more constraints
 project.analysis.show_constraints()
 project.analysis.constraints.add(
-    id="2",
     lhs_alias='occ_Ba',
     rhs_expr='1 - occ_La'
 )

src/easydiffraction/__init__.py

@@ -4,13 +4,11 @@
     ProjectInfo
 )
 
-# Sample model management
-from easydiffraction.sample_models.sample_models import (
-    SampleModel,
-    SampleModels
-)
+# Sample model
+from easydiffraction.sample_models.sample_model import SampleModel
+from easydiffraction.sample_models.sample_models import SampleModels
 
-# Experiment creation and collection management
+# Experiments
 from easydiffraction.experiments.experiment import Experiment
 from easydiffraction.experiments.experiments import Experiments