easydiffraction 0.2.1__tar.gz → 0.3.0__tar.gz

{easydiffraction-0.2.1 → easydiffraction-0.3.0}/.github/workflows/ci-testing.yaml

@@ -14,7 +14,7 @@
 #    - Download the Python package from the previous job
 #    - Install the downloaded Python package
 #    - Test the code base
-#    - Check if Jupiter Notebooks run without errors
+#    - Check if Jupyter Notebooks run without errors
 
 name: Test code, notebooks and package
 
@@ -251,7 +251,7 @@ jobs:
         run: >
           pytest tests/ --color=yes -n auto
 
-      - name: Check if Jupiter Notebooks run without errors
+      - name: Check if Jupyter Notebooks run without errors
         shell: bash
         run: >
           pytest --nbmake examples/ --ignore-glob='examples/*emcee*'

{easydiffraction-0.2.1 → easydiffraction-0.3.0}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.3
+Metadata-Version: 2.4
 Name: easydiffraction
-Version: 0.2.1
+Version: 0.3.0
 Summary: Making diffraction data analysis and modelling easy
 Project-URL: homepage, https://easydiffraction.org
 Project-URL: documentation, https://docs.easydiffraction.org/lib
@@ -36,6 +36,7 @@ License: BSD 3-Clause License
         CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
         OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
         OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+License-File: LICENSE
 Classifier: Development Status :: 4 - Beta
 Classifier: License :: OSI Approved :: BSD License
 Classifier: Operating System :: OS Independent
@@ -75,11 +76,11 @@ Description-Content-Type: text/markdown
 <p align='left'>
   <picture>
     <!-- light mode logo -->
-    <source media='(prefers-color-scheme: light)' srcset='https://raw.githubusercontent.com/EasyScience/EasyDiffraction/master/resources/logo/EasyDiffractionLib-logo_lightmode.svg'>
+    <source media='(prefers-color-scheme: light)' srcset='https://raw.githubusercontent.com/EasyScience/BrandingResources/refs/heads/master/EasyDiffraction/logos/ed-logo_light.svg'>
     <!-- dark mode logo -->
-    <source media='(prefers-color-scheme: dark)' srcset='https://raw.githubusercontent.com/EasyScience/EasyDiffraction/master/resources/logo/EasyDiffractionLib-logo_darkmode.svg'>
+    <source media='(prefers-color-scheme: dark)' srcset='https://raw.githubusercontent.com/EasyScience/BrandingResources/refs/heads/master/EasyDiffraction/logos/ed-logo_dark.svg'>
     <!-- default logo == light mode logo -->
-    <img src='https://raw.githubusercontent.com/EasyScience/EasyDiffraction/master/resources/logo/EasyDiffractionLib-logo_lightmode.svg' alt='EasyCrystallography'>
+    <img src='https://raw.githubusercontent.com/EasyScience/BrandingResources/refs/heads/master/EasyDiffraction/logos/ed-logo_light.svg' alt='EasyDiffraction'>
   </picture>
 </p>
 

{easydiffraction-0.2.1 → easydiffraction-0.3.0}/README.md

@@ -1,11 +1,11 @@
 <p align='left'>
   <picture>
     <!-- light mode logo -->
-    <source media='(prefers-color-scheme: light)' srcset='https://raw.githubusercontent.com/EasyScience/EasyDiffraction/master/resources/logo/EasyDiffractionLib-logo_lightmode.svg'>
+    <source media='(prefers-color-scheme: light)' srcset='https://raw.githubusercontent.com/EasyScience/BrandingResources/refs/heads/master/EasyDiffraction/logos/ed-logo_light.svg'>
     <!-- dark mode logo -->
-    <source media='(prefers-color-scheme: dark)' srcset='https://raw.githubusercontent.com/EasyScience/EasyDiffraction/master/resources/logo/EasyDiffractionLib-logo_darkmode.svg'>
+    <source media='(prefers-color-scheme: dark)' srcset='https://raw.githubusercontent.com/EasyScience/BrandingResources/refs/heads/master/EasyDiffraction/logos/ed-logo_dark.svg'>
     <!-- default logo == light mode logo -->
-    <img src='https://raw.githubusercontent.com/EasyScience/EasyDiffraction/master/resources/logo/EasyDiffractionLib-logo_lightmode.svg' alt='EasyCrystallography'>
+    <img src='https://raw.githubusercontent.com/EasyScience/BrandingResources/refs/heads/master/EasyDiffraction/logos/ed-logo_light.svg' alt='EasyDiffraction'>
   </picture>
 </p>
 

{easydiffraction-0.2.1 → easydiffraction-0.3.0}/examples/Fitting_pd-neut-tof_Si-SEPD.ipynb

@@ -16,6 +16,10 @@
    "execution_count": null,
    "id": "99026183",
    "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:34:43.698644Z",
+     "start_time": "2025-01-23T09:34:43.695633Z"
+    },
     "tags": [
      "hide_in_docs"
     ]
@@ -46,7 +50,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "cec2a6a5",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:34:49.088064Z",
+     "start_time": "2025-01-23T09:34:46.202611Z"
+    }
+   },
    "outputs": [],
    "source": [
     "import easydiffraction as ed"
@@ -72,7 +81,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "3a6a92e0",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:34:52.380083Z",
+     "start_time": "2025-01-23T09:34:52.337822Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job = ed.Job(type='tof')\n",
@@ -93,7 +107,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "d8d3d078",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:34:53.372500Z",
+     "start_time": "2025-01-23T09:34:53.360076Z"
+    }
+   },
    "outputs": [],
    "source": [
     "phase = ed.Phase(name='si')"
@@ -111,10 +130,17 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "784719ae",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:39:32.198479Z",
+     "start_time": "2025-01-23T09:39:31.964001Z"
+    }
+   },
    "outputs": [],
    "source": [
-    "phase.space_group.name_hm_alt = 'F d -3 m'"
+    "phase.space_group.name_hm_alt = 'F d -3 m'\n",
+    "print(phase.space_group.name_hm_alt)\n",
+    "print(phase.space_group.it_coordinate_system_code)"
    ]
   },
   {
@@ -129,7 +155,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "9d66e7dc",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:35:50.841182Z",
+     "start_time": "2025-01-23T09:35:50.838592Z"
+    }
+   },
    "outputs": [],
    "source": [
     "phase.cell.length_a = 5.43146"
@@ -147,14 +178,19 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "a180af30",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:35:51.944868Z",
+     "start_time": "2025-01-23T09:35:51.876608Z"
+    }
+   },
    "outputs": [],
    "source": [
     "phase.atom_sites.append(label='Si',\n",
     "                        type_symbol='Si',\n",
-    "                        fract_x=0,\n",
-    "                        fract_y=0,\n",
-    "                        fract_z=0,\n",
+    "                        fract_x=0.125,\n",
+    "                        fract_y=0.125,\n",
+    "                        fract_z=0.125,\n",
     "                        occupancy=1,\n",
     "                        b_iso_or_equiv=0.529)"
    ]
@@ -171,7 +207,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "6b670878",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:35:53.792410Z",
+     "start_time": "2025-01-23T09:35:53.333729Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.add_phase(phase=phase)\n",
@@ -190,7 +231,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "08d364c1",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:35:54.843688Z",
+     "start_time": "2025-01-23T09:35:54.838709Z"
+    }
+   },
    "outputs": [],
    "source": [
     "phase = job.phases['si']\n",
@@ -209,7 +255,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "0339f8c6",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:35:55.871734Z",
+     "start_time": "2025-01-23T09:35:55.866129Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_crystal_structure(id='si')"
@@ -229,7 +280,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "008b6844",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:01.251409Z",
+     "start_time": "2025-01-23T09:36:01.249209Z"
+    }
+   },
    "outputs": [],
    "source": [
     "ed.download_from_repository('sepd.xye', destination='data')"
@@ -247,7 +303,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "615a112f",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:02.278118Z",
+     "start_time": "2025-01-23T09:36:02.274659Z"
+    }
+   },
    "outputs": [],
    "source": [
     "with open('data/sepd.xye') as f:\n",
@@ -266,7 +327,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "30cb31e4",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:04.527565Z",
+     "start_time": "2025-01-23T09:36:03.309012Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.add_experiment_from_file('data/sepd.xye')"
@@ -284,7 +350,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "35daa023",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:04.741828Z",
+     "start_time": "2025-01-23T09:36:04.532639Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_experiment_chart(show_legend=False)"
@@ -302,7 +373,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "8fc580cc",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:06.222660Z",
+     "start_time": "2025-01-23T09:36:06.219628Z"
+    }
+   },
    "outputs": [],
    "source": [
     "background_points = [(x, 200) for x in range(0, 35000, 5000)]\n",
@@ -313,7 +389,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "98ae6fa7",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:07.171646Z",
+     "start_time": "2025-01-23T09:36:07.164518Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.set_background(background_points)"
@@ -331,7 +412,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "825592f8",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:08.633462Z",
+     "start_time": "2025-01-23T09:36:08.598582Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_experiment_chart()"
@@ -357,7 +443,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "20faa380",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:10.810522Z",
+     "start_time": "2025-01-23T09:36:10.542087Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_analysis_chart()"
@@ -375,7 +466,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "17e0a56a",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:11.934668Z",
+     "start_time": "2025-01-23T09:36:11.932778Z"
+    }
+   },
    "outputs": [],
    "source": [
     "pattern_params = job.pattern\n",
@@ -394,7 +490,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "117ddecb",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:13.979115Z",
+     "start_time": "2025-01-23T09:36:13.739198Z"
+    }
+   },
    "outputs": [],
    "source": [
     "experiment_params.dtt1 = 7476.91\n",
@@ -415,7 +516,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "ebcd54e6",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:15.840051Z",
+     "start_time": "2025-01-23T09:36:15.599464Z"
+    }
+   },
    "outputs": [],
    "source": [
     "phase.scale = 10\n",
@@ -434,7 +540,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "119417fb",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:17.591973Z",
+     "start_time": "2025-01-23T09:36:17.351422Z"
+    }
+   },
    "outputs": [],
    "source": [
     "experiment_params.alpha0 = 0.024\n",
@@ -459,7 +570,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "bdf7b6ca",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:19.093090Z",
+     "start_time": "2025-01-23T09:36:19.090310Z"
+    }
+   },
    "outputs": [],
    "source": [
     "phase.scale.free = True\n",
@@ -478,7 +594,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "95bafcea",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:21.045573Z",
+     "start_time": "2025-01-23T09:36:21.036012Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_free_parameters()"
@@ -496,7 +617,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "4b5e21a7",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:29.455450Z",
+     "start_time": "2025-01-23T09:36:23.550380Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.fit()"
@@ -514,7 +640,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "050c6bd9",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:30.975635Z",
+     "start_time": "2025-01-23T09:36:30.971687Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_free_parameters()"
@@ -532,7 +663,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "131e47e6",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:32.693558Z",
+     "start_time": "2025-01-23T09:36:32.458104Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_analysis_chart()"
@@ -550,7 +686,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "21c37665",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:34.541278Z",
+     "start_time": "2025-01-23T09:36:34.538036Z"
+    }
+   },
    "outputs": [],
    "source": [
     "for background_point in pattern_params.backgrounds[0]:\n",
@@ -569,7 +710,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "9ad2de56",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:36.029938Z",
+     "start_time": "2025-01-23T09:36:36.025177Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_free_parameters()"
@@ -587,7 +733,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "5f71d9a9",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:41.747019Z",
+     "start_time": "2025-01-23T09:36:37.380768Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.fit()"
@@ -605,7 +756,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "be12cf69",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:41.757332Z",
+     "start_time": "2025-01-23T09:36:41.753025Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_free_parameters()"
@@ -623,7 +779,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "6288fbc7",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:42.069945Z",
+     "start_time": "2025-01-23T09:36:41.830912Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_analysis_chart()"
@@ -641,7 +802,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "8e94c526",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:42.133001Z",
+     "start_time": "2025-01-23T09:36:42.130652Z"
+    }
+   },
    "outputs": [],
    "source": [
     "experiment_params.sigma0.free = True\n",
@@ -661,7 +827,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "0c2e839b",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:43.229251Z",
+     "start_time": "2025-01-23T09:36:43.226632Z"
+    }
+   },
    "outputs": [],
    "source": [
     "for background_point in pattern_params.backgrounds[0]:\n",
@@ -680,7 +851,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "8ec068a3",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:44.678178Z",
+     "start_time": "2025-01-23T09:36:44.673718Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_free_parameters()"
@@ -698,7 +874,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "7ea43a58",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:56.746074Z",
+     "start_time": "2025-01-23T09:36:46.229223Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.fit()"
@@ -716,7 +897,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "c00fcbbe",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:36:58.409307Z",
+     "start_time": "2025-01-23T09:36:58.405507Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_free_parameters()"
@@ -734,7 +920,12 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "efb3b460",
-   "metadata": {},
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-01-23T09:37:00.179282Z",
+     "start_time": "2025-01-23T09:36:59.937539Z"
+    }
+   },
    "outputs": [],
    "source": [
     "job.show_analysis_chart()"
@@ -746,6 +937,18 @@
    "display_name": "Python 3 (ipykernel)",
    "language": "python",
    "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.12.0"
   }
  },
  "nbformat": 4,

{easydiffraction-0.2.1 → easydiffraction-0.3.0}/src/easydiffraction/calculators/cryspy/calculator.py

@@ -12,8 +12,10 @@ from typing import Tuple
 
 import cryspy
 import numpy as np
+from cryspy.A_functions_base.function_2_space_group import get_default_it_coordinate_system_code_by_it_number
 from cryspy.procedure_rhochi.rhochi_by_dictionary import rhochi_calc_chi_sq_by_dictionary
 from easyscience import global_object as borg
+from gemmi import find_spacegroup_by_name
 
 from easydiffraction.calculators.cryspy.parser import calcObjAndDictToEdExperiments
 from easydiffraction.calculators.cryspy.parser import cifV2ToV1
@@ -114,6 +116,8 @@ class Cryspy:
         self._first_experiment_name = ''
         self.exp_obj = None
         self.chisq = None
+        self.name_hm_alt = ''
+        self.it_code = ''
         self.excluded_points = []
         self._cryspyData = Data()  # {phase_name: CryspyPhase, exp_name: CryspyExperiment}
         self._cryspyObject = self._cryspyData._cryspyObj
@@ -151,6 +155,9 @@ class Cryspy:
         self.type = model_type
         self.model = cls(**model)
 
+    def is_tof(self) -> bool:
+        return self.model.PREFIX.lower() == 'tof'
+
     def createPhase(self, crystal_name: str, key: str = 'phase') -> str:
         phase = cryspy.Phase(label=crystal_name, scale=1, igsize=0)
         self.storage[key] = phase
@@ -215,7 +222,18 @@ class Cryspy:
         cell = self.storage[cell_name]
         crystal.cell = cell
 
-    def createSpaceGroup(self, key: str = 'spacegroup', name_hm_alt: str = 'P 1') -> str:
+    def createSpaceGroup(self, key: str = 'spacegroup', name_hm_alt: str = '', it_code: Optional[str] = '') -> str:
+        self.name_hm_alt = name_hm_alt or self.name_hm_alt or 'P 1'
+        name_hm_alt = self.name_hm_alt
+
+        if not it_code:
+            sg = find_spacegroup_by_name(name_hm_alt)
+            self.it_code = get_default_it_coordinate_system_code_by_it_number(sg.number)
+        it_code = it_code or self.it_code
+
+        if it_code:
+            name_hm_alt += ':' + it_code
+
         sg_split = name_hm_alt.split(':')
         opts = {'name_hm_alt': sg_split[0]}
         if len(sg_split) > 1:
@@ -258,6 +276,13 @@ class Cryspy:
                     break
         sg_key = self.createSpaceGroup(key=sg_key, **kwargs)
         self.assignSpaceGroup_toCrystal(sg_key, previous_key)
+        # here, the CIF has the new group, so reload
+        if not self.current_crystal:
+            return
+        if 'it_code' in kwargs:
+            cif = self.cif_str
+            self.updateModelCif(cif)
+        pass
 
     def createAtom(self, atom_name: str, **kwargs) -> str:
         atom = cryspy.AtomSite(**kwargs)