solvent->solvents, add gh actions, add tests, fix some bugs introduce…

.github/workflows/release.yml

@@ -0,0 +1,87 @@
+name: Release
+
+on:
+  push:
+    branches: [ main, master ]
+    paths:
+      - 'pyproject.toml'
+
+jobs:
+  check-version:
+    runs-on: ubuntu-latest
+    outputs:
+      version-changed: ${{ steps.version-check.outputs.changed }}
+      new-version: ${{ steps.version-check.outputs.version }}
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        fetch-depth: 0
+
+    - name: Check if version changed
+      id: version-check
+      run: |
+        # Get current version from pyproject.toml
+        CURRENT_VERSION=$(grep -E '^version = ' pyproject.toml | sed 's/version = "//' | sed 's/"//')
+        echo "current-version=$CURRENT_VERSION" >> $GITHUB_OUTPUT
+
+        # Check if pyproject.toml was changed in this push
+        if git diff --name-only HEAD~1 HEAD | grep -q "pyproject.toml"; then
+          # Get previous version
+          PREVIOUS_VERSION=$(git show HEAD~1:pyproject.toml | grep -E '^version = ' | sed 's/version = "//' | sed 's/"//' || echo "")
+
+          if [ "$CURRENT_VERSION" != "$PREVIOUS_VERSION" ]; then
+            echo "changed=true" >> $GITHUB_OUTPUT
+            echo "version=$CURRENT_VERSION" >> $GITHUB_OUTPUT
+            echo "Version changed from $PREVIOUS_VERSION to $CURRENT_VERSION"
+          else
+            echo "changed=false" >> $GITHUB_OUTPUT
+            echo "Version unchanged: $CURRENT_VERSION"
+          fi
+        else
+          echo "changed=false" >> $GITHUB_OUTPUT
+          echo "pyproject.toml not changed"
+        fi
+
+  release:
+    needs: check-version
+    if: needs.check-version.outputs.version-changed == 'true'
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+      contents: write
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Install uv
+      uses: astral-sh/setup-uv@v3
+      with:
+        version: "latest"
+
+    - name: Set up Python
+      run: uv python install 3.11
+
+    - name: Install dependencies
+      run: |
+        uv sync --dev
+        uv add --dev build twine
+
+    - name: Run tests
+      run: |
+        uv run pytest --cov=mixsol
+
+    - name: Build package
+      run: |
+        uv run python -m build
+
+    - name: Create GitHub Release
+      uses: actions/create-release@v1
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      with:
+        tag_name: v${{ needs.check-version.outputs.new-version }}
+        release_name: Release v${{ needs.check-version.outputs.new-version }}
+        draft: false
+        prerelease: false
+
+    - name: Publish to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/test.yml

@@ -0,0 +1,31 @@
+name: Test
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ['3.11', '3.12', '3.13', '3.14']
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Install uv
+      uses: astral-sh/setup-uv@v3
+      with:
+        version: "latest"
+
+    - name: Set up Python ${{ matrix.python-version }}
+      run: uv python install ${{ matrix.python-version }}
+
+    - name: Install dependencies
+      run: uv sync --dev
+
+    - name: Run tests with pytest
+      run: uv run pytest --cov=mixsol

.gitignore

@@ -127,3 +127,6 @@ dmypy.json
 
 # Pyre type checker
 .pyre/
+
+CLAUDE.md
+.ruff_cache/

Example Notebooks/Powder Weighing.ipynb

@@ -23,20 +23,26 @@
    "outputs": [],
    "source": [
     "powders = [\n",
-    "    mx.Powder('Cs_I'), #if only using elements, you can simply input the formula delimited by underscores\n",
-    "    mx.Powder({'Pb':1, 'I':2}), #you can also use a dictionary to specify the components\n",
-    "    mx.Powder('Pb_Br2'),\n",
-    "    mx.Powder('Pb_Cl2'),\n",
     "    mx.Powder(\n",
-    "        formula='MA_I', #you can have components that are not element (like methylammonium/MA here), but then the molar mass must be specified\n",
-    "        molar_mass=mx.calculate_molar_mass('C_H6_N_I'), #molar mass can either be given as a float value, or the helper function can take an elemental formula (as string or dict) and calculate the molar mass\n",
-    "        alias='MAI', #you can also give an alias for the powder - this just changes the string representation of the powder when printed\n",
+    "        \"Cs_I\"\n",
+    "    ),  # if only using elements, you can simply input the formula delimited by underscores\n",
+    "    mx.Powder(\n",
+    "        {\"Pb\": 1, \"I\": 2}\n",
+    "    ),  # you can also use a dictionary to specify the components\n",
+    "    mx.Powder(\"Pb_Br2\"),\n",
+    "    mx.Powder(\"Pb_Cl2\"),\n",
+    "    mx.Powder(\n",
+    "        formula=\"MA_I\",  # you can have components that are not element (like methylammonium/MA here), but then the molar mass must be specified\n",
+    "        molar_mass=mx.calculate_molar_mass(\n",
+    "            \"C_H6_N_I\"\n",
+    "        ),  # molar mass can either be given as a float value, or the helper function can take an elemental formula (as string or dict) and calculate the molar mass\n",
+    "        alias=\"MAI\",  # you can also give an alias for the powder - this just changes the string representation of the powder when printed\n",
     "    ),\n",
     "    mx.Powder(\n",
-    "        formula='FA_I',\n",
-    "        molar_mass = mx.calculate_molar_mass('C_H5_N2_I'),\n",
-    "        alias='FAI',\n",
-    "        )\n",
+    "        formula=\"FA_I\",\n",
+    "        molar_mass=mx.calculate_molar_mass(\"C_H5_N2_I\"),\n",
+    "        alias=\"FAI\",\n",
+    "    ),\n",
     "]"
    ]
   },
@@ -53,9 +59,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "weigher = mx.Weigher(\n",
-    "    powders=powders\n",
-    ")"
+    "weigher = mx.Weigher(powders=powders)"
    ]
   },
   {
@@ -79,17 +83,17 @@
     }
    ],
    "source": [
-    "target=mx.Solution(\n",
-    "    solutes='Cs0.05_FA0.8_MA0.15_Pb_I2.4_Br0.45_Cl0.15',\n",
-    "    solvent='DMF9_DMSO1',\n",
-    "    molarity=1\n",
+    "target = mx.Solution(\n",
+    "    solutes=\"Cs0.05_FA0.8_MA0.15_Pb_I2.4_Br0.45_Cl0.15\",\n",
+    "    solvent=\"DMF9_DMSO1\",\n",
+    "    molarity=1,\n",
     ")\n",
     "\n",
     "masses = weigher.get_weights(\n",
     "    target,\n",
-    "    volume=100e-6, #in L\n",
+    "    volume=100e-6,  # in L\n",
     ")\n",
-    "print(masses) #masses of each powder, in grams"
+    "print(masses)  # masses of each powder, in grams"
    ]
   },
   {
@@ -114,9 +118,9 @@
    ],
    "source": [
     "result = weigher.weights_to_solution(\n",
-    "    weights=masses, #the dictionary of masses we just created\n",
-    "    volume=100e-6, #volume of solution (L) \n",
-    "    solvent='DMF9_DMSO1', #solvent system\n",
+    "    weights=masses,  # the dictionary of masses we just created\n",
+    "    volume=100e-6,  # volume of solution (L)\n",
+    "    solvent=\"DMF9_DMSO1\",  # solvent system\n",
     ")\n",
     "print(result)"
    ]
@@ -138,7 +142,7 @@
     }
    ],
    "source": [
-    "result == target #we made it back to our target solution!"
+    "result == target  # we made it back to our target solution!"
    ]
   },
   {
@@ -165,10 +169,7 @@
    ],
    "source": [
     "result_fixedmolarity = weigher.weights_to_solution(\n",
-    "    weights=masses,\n",
-    "    volume=100e-6,\n",
-    "    solvent='DMF9_DMSO1',\n",
-    "    molarity=1\n",
+    "    weights=masses, volume=100e-6, solvent=\"DMF9_DMSO1\", molarity=1\n",
     ")\n",
     "print(result_fixedmolarity)"
    ]
@@ -188,10 +189,7 @@
    ],
    "source": [
     "result_singlecomponent = weigher.weights_to_solution(\n",
-    "    weights=masses,\n",
-    "    volume=100e-6,\n",
-    "    solvent='DMF9_DMSO1',\n",
-    "    molarity=\"Pb\"\n",
+    "    weights=masses, volume=100e-6, solvent=\"DMF9_DMSO1\", molarity=\"Pb\"\n",
     ")\n",
     "print(result_singlecomponent)"
    ]
@@ -211,10 +209,7 @@
    ],
    "source": [
     "result_multicomponent = weigher.weights_to_solution(\n",
-    "    weights=masses,\n",
-    "    volume=100e-6,\n",
-    "    solvent='DMF9_DMSO1',\n",
-    "    molarity=[\"I\", \"Br\", \"Cl\"]\n",
+    "    weights=masses, volume=100e-6, solvent=\"DMF9_DMSO1\", molarity=[\"I\", \"Br\", \"Cl\"]\n",
     ")\n",
     "print(result_multicomponent)"
    ]
@@ -236,7 +231,7 @@
     }
    ],
    "source": [
-    "result == result_singlecomponent == result_multicomponent == result_fixedmolarity #all methods give the same result!"
+    "result == result_singlecomponent == result_multicomponent == result_fixedmolarity  # all methods give the same result!"
    ]
   }
  ],