Support for WASM with Emscripten

.github/workflows/python-package.yml

@@ -0,0 +1,41 @@
+# This workflow installs dependencies, lints, and runs tests across OS runners
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
+
+name: Python package
+
+on:
+  push:
+    branches: [ "master" ]
+  pull_request:
+    branches: [ "master" ]
+
+jobs:
+  build:
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-14]
+    runs-on: ${{ matrix.os }}
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
+      with:
+        python-version: "3.12"
+        architecture: ${{ matrix.os == 'macos-14' && 'arm64' || 'x64' }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip setuptools wheel
+        python -m pip install flake8 pytest
+        python -m pip install numpy scipy periodictable
+        python -m pip install .
+    - name: Lint with flake8
+      run: |
+        # stop the build if there are Python syntax errors or undefined names
+        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+    - name: Test with pytest
+      run: |
+        pytest

.github/workflows/wheels.yml

@@ -0,0 +1,131 @@
+name: Build wheels
+
+on:
+  workflow_dispatch:
+  push:
+    branches: ["master", "emscripten"]
+    tags: ["v*"]
+
+jobs:
+  native-wheels:
+    name: Native wheels (${{ matrix.os }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-14]
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install build tooling
+        run: python -m pip install --upgrade pip cibuildwheel
+
+      - name: Build wheels
+        run: python -m cibuildwheel --output-dir dist
+        env:
+          CIBW_BUILD: cp312-*
+          CIBW_SKIP: pp* *-musllinux_*
+          CIBW_ARCHS_MACOS: arm64
+          CIBW_ENVIRONMENT_MACOS: MACOSX_DEPLOYMENT_TARGET=26.0
+
+      - name: Upload native wheel artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: wheels-${{ matrix.os }}
+          path: dist/*.whl
+
+  wasm-wheel:
+    name: WASM wheel (Pyodide)
+    runs-on: ubuntu-latest
+    env:
+      PYODIDE_EMSCRIPTEN_TAG: emscripten_3_1_58_wasm32
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install build tooling
+        run: python -m pip install --upgrade pip build wheel
+
+      - name: Build wasm wheel
+        run: python -m build --wheel
+        env:
+          PHREEQPYTHON_TARGET: wasm
+
+      - name: Retag wheel for Pyodide
+        shell: bash
+        run: |
+          set -euo pipefail
+          WHEEL_PATH=$(ls dist/*.whl)
+          python -m wheel tags \
+            --python-tag cp312 \
+            --abi-tag cp312 \
+            --platform-tag "${PYODIDE_EMSCRIPTEN_TAG}" \
+            "${WHEEL_PATH}"
+          rm -f "${WHEEL_PATH}"
+
+      - name: Upload wasm wheel artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: wheels-wasm
+          path: dist/*.whl
+
+  sdist:
+    name: Source distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install build tooling
+        run: python -m pip install --upgrade pip build
+
+      - name: Build sdist
+        run: python -m build --sdist
+
+      - name: Upload sdist artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: sdist
+          path: dist/*.tar.gz
+
+  pypi-publish:
+    name: Publish to PyPI
+    needs: [native-wheels, wasm-wheel, sdist]
+    runs-on: ubuntu-latest
+    if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
+    permissions:
+      id-token: write
+    steps:
+      - name: Download wheel artifacts
+        uses: actions/download-artifact@v4
+        with:
+          pattern: wheels-*
+          path: dist
+          merge-multiple: true
+
+      - name: Download sdist artifact
+        uses: actions/download-artifact@v4
+        with:
+          name: sdist
+          path: dist
+
+      - name: Show artifacts
+        shell: bash
+        run: ls -la dist
+
+      - name: Publish package distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist

README.md

@@ -42,9 +42,9 @@ For more examples, take a look at the `examples` folder.
   * Using PhreeqPython on Windows requires installing [Visual C++ Redistributable 2015](https://www.microsoft.com/en-us/download/details.aspx?id=48145)
 
 ## Unit Tests
-| **Mac/Linux** | **Windows** | **Coverage** |
-|---|---|---|
-| [![Build Status](https://travis-ci.com/Vitens/phreeqpython.svg?branch=master)](https://travis-ci.com/Vitens/phreeqpython) | [![Build status](https://ci.appveyor.com/api/projects/status/lr1jwspxdkgo85bv?svg=true)](https://ci.appveyor.com/project/abelheinsbroek/phreeqpython) | [![codecov](https://codecov.io/gh/Vitens/phreeqpython/branch/master/graph/badge.svg)](https://codecov.io/gh/Vitens/phreeqpython) |
+| **Mac/Linux** and **Windows** | **Coverage** |
+|---|---|
+| [![Python package](https://github.com/DocMT/phreeqpython/actions/workflows/python-package.yml/badge.svg)](https://github.com/DocMT/phreeqpython/actions/workflows/python-package.yml)| [![codecov](https://codecov.io/gh/Vitens/phreeqpython/branch/master/graph/badge.svg)](https://codecov.io/gh/Vitens/phreeqpython) |
 
 
 ## Acknowledgements

phreeqpython/solution.py

@@ -6,7 +6,6 @@
 from .equilibriumphase import EquilibriumPhase
 from .gas import Gas 
 
-from scipy.integrate import odeint
 import numpy as np
 
 class Solution(object):
@@ -160,6 +159,13 @@ def end(self):
 
 
     def kinetics(self, element, rate_function, time, m0=0, args=(), units='mmol'):
+        try:
+            from scipy.integrate import odeint
+        except ImportError as exc:
+            raise ImportError(
+                "kinetics requires scipy. Install with "
+                "'pip install phreeqpython[kinetics]' or install scipy manually."
+            ) from exc
 
         def calc_rate(y, t, m0, *args):
             temp = self.copy()

phreeqpython/viphreeqc.py

@@ -15,7 +15,7 @@ def bytes(str_, encoding): #pylint: disable-msg=W0613
         """Compatibilty function for Python 3.
         """
         return str_
-    range = xrange #pylint: disable-msg=C0103
+    range = xrange #pylint: disable-msg=C0103 # noqa: F821
     #pylint: enable-msg=W0622
 
 
@@ -39,15 +39,27 @@ def __init__(self, dll_path=None):
         """
         if not dll_path:
             if sys.platform == 'win32':
-                dll_name = './lib/VIPhreeqc.dll'
+                dll_names = ['./lib/viphreeqc.dll', './lib/VIPhreeqc.dll']
             elif 'linux' in sys.platform:
-                dll_name = './lib/viphreeqc.so'
+                dll_names = ['./lib/viphreeqc.so']
             elif sys.platform == 'darwin':
-                dll_name = './lib/viphreeqc.dylib'
+                dll_names = ['./lib/viphreeqc.dylib']
+            elif 'emscripten' in sys.platform:
+                dll_names = ['./.libs/viphreeqc.so', './lib/viphreeqcwasm.so']
             else:
                 msg = 'Platform %s is not supported.' % sys.platform
                 raise NotImplementedError(msg)
-            dll_path = os.path.join(os.path.dirname(__file__), dll_name)
+
+            module_dir = os.path.dirname(__file__)
+            dll_path = None
+            for dll_name in dll_names:
+                candidate = os.path.join(module_dir, dll_name)
+                if os.path.exists(candidate):
+                    dll_path = candidate
+                    break
+
+            if dll_path is None:
+                dll_path = os.path.join(module_dir, dll_names[0])
         phreeqc = ctypes.cdll.LoadLibrary(dll_path)
         self.debug = False
         self.dll = phreeqc

setup.cfg

@@ -0,0 +1,2 @@
+[bdist_wheel]
+root_is_pure = false