easydiffraction 0.14.0__tar.gz → 0.15.0__tar.gz

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/.github/workflows/pypi-test.yml

@@ -50,7 +50,9 @@ jobs:
 
       - name: Set the minimum system requirements
         working-directory: easydiffraction
-        run: pixi project system-requirements add macos 14.0
+        run: |
+          pixi project system-requirements add macos 14.0
+          pixi project system-requirements add glibc 2.35
 
       - name: Add Python 3.14 from Conda
         working-directory: easydiffraction
@@ -62,12 +64,12 @@ jobs:
           pixi add gsl
           pixi add --platform osx-arm64 libcxx
 
-      - name: Add pycrysfml calculator from custom PyPI index
-        working-directory: easydiffraction
-        run: |
-          echo '' >> pixi.toml
-          echo '[pypi-dependencies]' >> pixi.toml
-          echo 'pycrysfml = { version = ">=0.2.1", index = "https://easyscience.github.io/pypi/" }' >> pixi.toml
+      #- name: Add pycrysfml calculator from custom PyPI index
+      #  working-directory: easydiffraction
+      #  run: |
+      #    echo '' >> pixi.toml
+      #    echo '[pypi-dependencies]' >> pixi.toml
+      #    echo 'pycrysfml = { version = ">=0.2.1", index = "https://easyscience.github.io/pypi/" }' >> pixi.toml
 
       - name: Add easydiffraction (with dev dependencies) from PyPI
         working-directory: easydiffraction

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/.github/workflows/test.yml

@@ -217,8 +217,9 @@ jobs:
             pixi init easydiffraction_py$py_ver
             cd easydiffraction_py$py_ver
 
-            echo "Setting macOS 14.0 as minimum required"
+            echo "Setting the minimum system requirements"
             pixi project system-requirements add macos 14.0
+            pixi project system-requirements add glibc 2.35
 
             echo "Adding Python $py_ver"
             pixi add "python=$py_ver"
@@ -236,10 +237,10 @@ jobs:
             # Doing this in a hacky way, as pixi does not support adding 
             # dependencies from a custom PyPI index with a CLI command without
             # specifying full wheel name.
-            echo "Adding pycrysfml from custom PyPI index"
-            echo '' >> pixi.toml
-            echo '[pypi-dependencies]' >> pixi.toml
-            echo 'pycrysfml = { version = ">=0.2.1", index = "https://easyscience.github.io/pypi/" }' >> pixi.toml
+            #echo "Adding pycrysfml from custom PyPI index"
+            #echo '' >> pixi.toml
+            #echo '[pypi-dependencies]' >> pixi.toml
+            #echo 'pycrysfml = { version = ">=0.2.1", index = "https://easyscience.github.io/pypi/" }' >> pixi.toml
 
             echo "Looking for wheel in ../dist/py$py_ver/"
             ls -l "../dist/py$py_ver/"

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: easydiffraction
-Version: 0.14.0
+Version: 0.15.0
 Summary: Diffraction data analysis
 Project-URL: Homepage, https://easydiffraction.org
 Project-URL: Documentation, https://easyscience.github.io/diffraction-lib
@@ -24,6 +24,7 @@ Requires-Dist: asciichartpy
 Requires-Dist: asteval
 Requires-Dist: bumps
 Requires-Dist: colorama
+Requires-Dist: crysfml
 Requires-Dist: cryspy
 Requires-Dist: darkdetect
 Requires-Dist: dfo-ls

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/docs/architecture/architecture.md

@@ -210,7 +210,7 @@ GuardedBase
 └── GenericDescriptorBase               # name, value (validated via AttributeSpec), description
     ├── GenericStringDescriptor         # _value_type = DataTypes.STRING
     └── GenericNumericDescriptor        # _value_type = DataTypes.NUMERIC, + units
-        └── GenericParameter            # + free, uncertainty, fit_min, fit_max, constrained
+        └── GenericParameter            # + free, uncertainty, fit_min, fit_max, constrained, symmetry_fixed
 ```
 
 CIF-bound concrete classes add a `CifHandler` for serialisation:
@@ -322,6 +322,17 @@ A `Structure` contains four categories:
 Symmetry constraints (cell metric, atomic coordinates, ADPs) are applied
 via the `crystallography` module during `_update_categories()`.
 
+Parameters that are fully determined by symmetry (e.g. `lattice_b` in
+cubic, `fract_y` of an atom on a 4-fold axis, off-diagonal ADPs forced
+to zero by site symmetry) are flagged as `symmetry_fixed = True` on the
+`Parameter`. This forces `free = False`; any subsequent attempt to set
+`free = True` on such a parameter is ignored with a warning. Flags are
+recomputed on every `_update_categories()` so that changing the space
+group, Wyckoff letter, or ADP type re-evaluates which parameters are
+fixed. Surface helpers `cell_symmetry_fixed_flags(...)` and
+`atom_site_symmetry_fixed_flags(...)` in `crystallography` expose the
+per-key flags.
+
 ### 4.2 Atomic Displacement Parameters (ADP)
 
 ADP support covers four CIF-standard types: **Biso**, **Uiso**,

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/docs/docs/tutorials/ed-13.ipynb

@@ -2665,7 +2665,7 @@
  ],
  "metadata": {
   "jupytext": {
-   "cell_metadata_filter": "title,tags,-all",
+   "cell_metadata_filter": "tags,title,-all",
    "main_language": "python",
    "notebook_metadata_filter": "-all"
   }

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/docs/docs/tutorials/ed-2.ipynb

@@ -29,7 +29,8 @@
     "This minimalistic example is designed to show how Rietveld refinement\n",
     "can be performed when both the crystal structure and experiment are\n",
     "defined directly in code. Only the experimentally measured data is\n",
-    "loaded from an external file.\n",
+    "loaded from an external file. It also shows how to switch calculation\n",
+    "engine.\n",
     "\n",
     "For this example, constant-wavelength neutron powder diffraction data\n",
     "for La0.5Ba0.5CoO3 from HRPT at PSI is used.\n",
@@ -450,6 +451,74 @@
    "source": [
     "project.display.plotter.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)"
    ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "35",
+   "metadata": {},
+   "source": [
+    "## Step 6: Switch calculator engine"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "36",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "experiment.calculation.show_calculator_types()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "37",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "experiment.calculation.calculator_type = 'crysfml'"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "38",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "project.analysis.fit()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "39",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "project.analysis.display.fit_results()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "40",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "project.display.plotter.plot_param_correlations()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "41",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "project.display.plotter.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)"
+   ]
   }
  ],
  "metadata": {

{easydiffraction-0.14.0 → easydiffraction-0.15.0}/docs/docs/tutorials/ed-2.py

@@ -4,7 +4,8 @@
 # This minimalistic example is designed to show how Rietveld refinement
 # can be performed when both the crystal structure and experiment are
 # defined directly in code. Only the experimentally measured data is
-# loaded from an external file.
+# loaded from an external file. It also shows how to switch calculation
+# engine.
 #
 # For this example, constant-wavelength neutron powder diffraction data
 # for La0.5Ba0.5CoO3 from HRPT at PSI is used.
@@ -205,3 +206,24 @@ project.display.plotter.plot_param_correlations()
 
 # %%
 project.display.plotter.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
+
+# %% [markdown]
+# ## Step 6: Switch calculator engine
+
+# %%
+experiment.calculation.show_calculator_types()
+
+# %%
+experiment.calculation.calculator_type = 'crysfml'
+
+# %%
+project.analysis.fit()
+
+# %%
+project.analysis.display.fit_results()
+
+# %%
+project.display.plotter.plot_param_correlations()
+
+# %%
+project.display.plotter.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)