Merge pull request #262 from easyscience/develop

Release 1.4

Author: rozyczko

.github/workflows/documentation-build.yml

@@ -34,7 +34,7 @@ jobs:
     - name: Set up Python
       uses: actions/setup-python@v5
       with:
-        python-version: 3.10.12
+        python-version: 3.11
     - name: Install Pandoc, repo and dependencies
       run: |
         sudo apt install pandoc

.github/workflows/python-ci.yml

@@ -30,7 +30,7 @@ jobs:
     strategy:
       max-parallel: 4
       matrix:
-        python-version: ['3.10', '3.11', '3.12']
+        python-version: ['3.11', '3.12']
         os: [ubuntu-latest, macos-latest, windows-latest]
 
     runs-on: ${{ matrix.os }}

.github/workflows/python-package.yml

@@ -18,7 +18,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ['3.10', '3.11','3.12']
+        python-version: ['3.11','3.12']
     if: "!contains(github.event.head_commit.message, '[ci skip]')"
 
     steps:

CONTRIBUTING.rst

@@ -102,7 +102,7 @@ Before you submit a pull request, check that it meets these guidelines:
 2. If the pull request adds functionality, the docs should be updated. Put
    your new functionality into a function with a docstring, and add the
    feature to the list in README.md.
-3. The pull request should work for Python, 3.10, 3.11 and 3.12, and for PyPy. Check
+3. The pull request should work for Python, 3.11 and 3.12, and for PyPy. Check
    https://travis-ci.com/easyScience/EasyReflectometryLib/pull_requests
    and make sure that the tests pass for all supported Python versions.
 

docs/src/tutorials/advancedfitting/multi_contrast.ipynb

@@ -358,8 +358,8 @@
     "d83acmw.head_layer.area_per_molecule_parameter.enabled = True\n",
     "d83acmw.tail_layer.area_per_molecule_parameter.enabled = True\n",
     "\n",
-    "d70d2o.constain_multiple_contrast(d13d2o)\n",
-    "d83acmw.constain_multiple_contrast(d70d2o)"
+    "d70d2o.constrain_multiple_contrast(d13d2o)\n",
+    "d83acmw.constrain_multiple_contrast(d70d2o)"
    ]
   },
   {

docs/src/tutorials/simulation/resolution_functions.ipynb

@@ -46,6 +46,7 @@
     "from easyreflectometry.model import Model\n",
     "from easyreflectometry.model import LinearSpline\n",
     "from easyreflectometry.model import PercentageFwhm\n",
+    "from easyreflectometry.model import Pointwise\n",
     "from easyreflectometry.sample import Layer\n",
     "from easyreflectometry.sample import Material\n",
     "from easyreflectometry.sample import Multilayer\n",
@@ -115,6 +116,16 @@
     "dict_reference['10'] = load(file_path_10)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "e5f65ed7",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "dict_reference['0']"
+   ]
+  },
   {
    "cell_type": "markdown",
    "id": "1ab3a164-62c8-4bd3-b0d8-e6f22c83dc74",
@@ -251,9 +262,15 @@
    "id": "defd6dd5-c618-4af6-a5c7-17532207f0a0",
    "metadata": {},
    "source": [
-    "## Resolution functions\n",
-    "\n",
-    "We now define the different resoultion functions.  "
+    "## Resolution functions "
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "c9d903db",
+   "metadata": {},
+   "source": [
+    "We can now define the different resoultion functions. "
    ]
   },
   {
@@ -376,11 +393,53 @@
     "plt.yscale('log')\n",
     "plt.show()"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "43881642",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "key = '1'\n",
+    "reference_coords = dict_reference[key]['coords']['Qz_0'].values\n",
+    "reference_variances = dict_reference[key]['coords']['Qz_0'].variances\n",
+    "reference_data = dict_reference[key]['data']['R_0'].values\n",
+    "model_coords = np.linspace(\n",
+    "    start=min(reference_coords),\n",
+    "    stop=max(reference_coords),\n",
+    "    num=1000,\n",
+    ")\n",
+    "\n",
+    "model.resolution_function = resolution_function_dict[key]\n",
+    "model_data = model.interface().reflectity_profile(\n",
+    "    model_coords,\n",
+    "    model.unique_name,\n",
+    ")\n",
+    "plt.plot(model_coords, model_data, 'k-', label=f'Variable', linewidth=5)\n",
+    "data_points = []\n",
+    "data_points.append(reference_coords) # Qz\n",
+    "data_points.append(reference_data) # R\n",
+    "data_points.append(reference_variances) # sQz\n",
+    "model.resolution_function = Pointwise(q_data_points=data_points)\n",
+    "model_data = model.interface().reflectity_profile(\n",
+    "    model_coords,\n",
+    "    model.unique_name,\n",
+    ")\n",
+    "plt.plot(model_coords, model_data, 'r-', label=f'Pointwise')\n",
+    "\n",
+    "ax = plt.gca()\n",
+    "ax.set_xlim([-0.01, 0.45])\n",
+    "ax.set_ylim([1e-10, 2.5])\n",
+    "plt.legend()\n",
+    "plt.yscale('log')\n",
+    "plt.show()"
+   ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "easyref",
+   "display_name": "erl",
    "language": "python",
    "name": "python3"
   },
@@ -394,7 +453,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.9"
+   "version": "3.12.10"
   }
  },
  "nbformat": 4,

pyproject.toml

@@ -21,41 +21,40 @@ classifiers = [
     "Topic :: Scientific/Engineering",
     "Programming Language :: Python :: 3",
     "Programming Language :: Python :: 3 :: Only",
-    "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
     "Development Status :: 3 - Alpha"
 ]
 
-requires-python = ">=3.10,<3.13"
+requires-python = ">=3.11,<3.13"
 
 dependencies = [
-    "easyscience==1.3.0",
-    "scipp==25.2.0",
-    "refnx==0.1.52",
-    "refl1d[webview]==1.0.0a12",
-    "orsopy==1.2.1",
-    "xhtml2pdf==0.2.17",
-    "bumps==1.0.0b7",
+    "easyscience",
+    "scipp",
+    "refnx",
+    "refl1d>=1.0.0rc0",
+    "orsopy",
+    "xhtml2pdf",
+    "bumps",
 ]
 
 [project.optional-dependencies]
 dev = [
-    "build==1.2.2.post1",
-    "codecov==2.1.13",
-    "coverage==7.7.0",
-    "coveralls==4.0.1",
-    "flake8==7.1.2",
-    "ipykernel==6.29.5",
-    "jupyter==1.1.1",
-    "jupyterlab==4.3.6",
-    "plopp==25.3.0",
-    "pooch==1.8.2",
-    "pytest==8.3.5",
-    "pytest-cov==6.0.0",
-    "ruff==0.11.0",
-    "toml==0.10.2",
-    "yapf==0.43.0",
+    "build",
+    "codecov",
+    "coverage",
+    "coveralls",
+    "flake8",
+    "ipykernel",
+    "jupyter",
+    "jupyterlab",
+    "plopp",
+    "pooch",
+    "pytest",
+    "pytest-cov",
+    "ruff",
+    "toml",
+    "yapf",
 ]
 
 docs = [
@@ -134,10 +133,9 @@ force-single-line = true
 legacy_tox_ini = """
 [tox]
 isolated_build = True
-envlist = py{3.10,3.11,3.12}
+envlist = py{3.11,3.12}
 [gh-actions]
 python =
-        3.10: py310
         3.11: py311
         3.12: py312
 [gh-actions:env]

src/easyreflectometry/calculators/bornagain/calculator.py

@@ -1,6 +1,6 @@
 __author__ = 'github.com/arm61'
 
-from easyscience.Objects.Inferface import ItemContainer
+from easyscience.fitting.calculators.interface_factory import ItemContainer
 
 from easyreflectometry.model import Model
 from easyreflectometry.sample import Layer

src/easyreflectometry/calculators/calculator_base.py

@@ -4,8 +4,8 @@
 from typing import Callable
 
 import numpy as np
-from easyscience.Objects.core import ComponentSerializer
-from easyscience.Objects.Inferface import ItemContainer
+from easyscience.fitting.calculators.interface_factory import ItemContainer
+from easyscience.io import SerializerComponent
 
 from easyreflectometry.model import Model
 from easyreflectometry.sample import BaseAssembly
@@ -17,7 +17,7 @@
 from .wrapper_base import WrapperBase
 
 
-class CalculatorBase(ComponentSerializer, metaclass=ABCMeta):
+class CalculatorBase(SerializerComponent, metaclass=ABCMeta):
     """
     This class is a template and defines all properties that a calculator should have.
     """

src/easyreflectometry/calculators/factory.py

@@ -1,7 +1,7 @@
 __author__ = 'github.com/wardsimon'
 from typing import Callable
 
-from easyscience.Objects.Inferface import InterfaceFactoryTemplate
+from easyscience.fitting.calculators.interface_factory import InterfaceFactoryTemplate
 
 from easyreflectometry.calculators import CalculatorBase