Try calculating diffraction pattern

.github/workflows/main.yml

@@ -262,7 +262,11 @@ jobs:
 
       - name: Debug pyCFML import
         shell: bash
-        run: python3 tests/unit_tests/pycfml/test__cfml_metrics__debug.py
+        run: python3 tests/functional_tests/pyCFML/cfml_utilities/powder_pattern_from_json/test__powder_pattern_from_json.py
+
+      #- name: Debug pyCFML import
+      #  shell: bash
+      #  run: python3 tests/unit_tests/pycfml/test__cfml_metrics__debug.py
 
       #- name: Run pyCFML unit tests
       #  shell: bash

tests/functional_tests/pyCFML/cfml_utilities/powder_pattern_from_json/phases/19023_Ca1Li2O4Si1_Tetragonal_121.cif

@@ -0,0 +1,44 @@
+_database_code_ICSD                    19023
+_chemical_name_systematic              'Dilithium Calcium Silicate'
+_chemical_formula_structural           'Li2 Ca Si O4'
+_chemical_formula_sum                  'Ca1 Li2 O4 Si1'
+_structure_type                        'K3VO4'
+_cell_length_a                         5.047
+_cell_length_b                         5.047
+_cell_length_c                         6.486
+_cell_angle_alpha                      90.0
+_cell_angle_beta                       90.0
+_cell_angle_gamma                      90.0
+_cell_volume                           165.21
+_cell_formula_units_Z                  2.0
+_cell_molecular_mass                   146.04
+_symmetry_space_group_name_H-M         'I -4 2 m'
+_symmetry_Int_Tables_number            121
+_temperature_in_K                      None
+_pressure_in_MPa                       None
+_experimental_technique                'X-ray diffraction (single crystal)'
+_type_of_data                          'Experimental' 
+_citation_journal_full                 'Journal of Solid State Chemistry'
+_citation_year                         1973
+_citation_journal_volume               7
+_citation_page_first                   422
+_citation_page_last                    427
+loop_
+   _atom_site_label                    
+   _atom_site_symmetry_multiplicity    
+   _atom_site_Wyckoff_symbol           
+   _atom_site_fract_x                  
+   _atom_site_fract_y                  
+   _atom_site_fract_z                  
+   _atom_site_occupancy                
+Ca 2 b 0.0 0.0 0.5 1.0 
+Li 4 d 0.0 0.5 0.25 1.0 
+O 8 i 0.189 0.189 0.142 1.0 
+Si 2 a 0.0 0.0 0.0 1.0 
+loop_
+   _atom_type_symbol
+   _atom_type_oxidation_number
+Ca+2 2 
+Li+1 1 
+O-2 -2 
+Si+4 4 

tests/functional_tests/pyCFML/cfml_utilities/powder_pattern_from_json/test__powder_pattern_from_json.py

@@ -0,0 +1,55 @@
+import os
+from pycrysfml import crysfml08lib
+
+os.environ['CRYSFML_DB'] = os.path.join(os.path.dirname(crysfml08lib.__file__), 'Databases')  # access to Databases/magnetic_data.txt
+
+PHASE_CIF = os.path.join(os.path.dirname(__file__), 'phases', '19023_Ca1Li2O4Si1_Tetragonal_121.cif')
+
+JSON = {
+  "cif": PHASE_CIF,
+  "experiments": [
+    {
+      "NPD": {
+        "_diffrn_source": "nuclear reactor",
+        "_diffrn_radiation_probe": "neutron",
+        "_diffrn_radiation_wavelength": 1.27,
+        "_pd_instr_resolution_u": 0.02,
+        "_pd_instr_resolution_v": -0.02,
+        "_pd_instr_resolution_w": 0.12,
+        "_pd_instr_resolution_x": 0.0015,
+        "_pd_instr_resolution_y": 0,
+        "_pd_instr_reflex_asymmetry_p1": 0,
+        "_pd_instr_reflex_asymmetry_p2": 0,
+        "_pd_instr_reflex_asymmetry_p3": 0,
+        "_pd_instr_reflex_asymmetry_p4": 0,
+        "_pd_meas_2theta_offset": 0,
+        "_pd_meas_2theta_range_min": 1,
+        "_pd_meas_2theta_range_max": 140,
+        "_pd_meas_2theta_range_inc": 0.05,
+        "_phase": [
+          {
+            "_label": "CIFCODE",
+            "_scale": 1
+          }
+        ],
+        "_pd_background": [
+          {
+            "_2theta": 1,
+            "_intensity": 20
+          },
+          {
+            "_2theta": 140,
+            "_intensity": 20
+          }
+        ]
+      }
+    }
+  ]
+}
+
+# Debug
+
+if __name__ == '__main__':
+    print(f':::::: Calculating diffraction pattern for: {os.path.basename(PHASE_CIF)}')
+    x, y = crysfml08lib.f_powder_pattern_from_json(JSON)
+    print(f':::::: Resulted y-array: {y}')