Fix CI/CD

.github/workflows/pipeline.yml

@@ -0,0 +1,54 @@
+name: pipeline
+
+on:
+  push:
+    branches:
+      - master
+      - dev
+      - add-dead-end-filtration
+      - test_ci
+  pull_request:
+
+
+jobs:
+  test-job:
+    runs-on: ubuntu-latest
+
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        python-version: ["3.10", "3.11", "3.12"]
+
+    env:
+      CONDA_FILE: environment.yml
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Setup Conda Environment
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          miniforge-variant: Mambaforge
+          miniforge-version: latest
+          use-mamba: true
+          activate-environment: cadpythonsim
+          channels: conda-forge,
+
+      - name: install conda env
+        run: |
+          mamba env update -n cadpythonsim -f ${{ env.CONDA_FILE }}
+
+      - name: Install
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e ./[testing]
+
+      - name: Test
+        run: |
+           pytest

.github/workflows/ruff.yml

@@ -0,0 +1,10 @@
+name: ruff
+
+name: Ruff
+on: [ push, pull_request ]
+jobs:
+  ruff:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: chartboost/ruff-action@v1

.gitignore

@@ -5,3 +5,4 @@ __pycache__/
 debug*
 *.h5
 *.egg-info
+.vscode

tests/test_residual.py

@@ -5,8 +5,12 @@
 import pytest
 import numpy as np
 
+"""
+q_in q_out, was sind physikalisch sinnvolle szenarien
+"""
 
-TestCaseConc = {
+# random number test
+TestCaseConc_level1 = {
     "values" : {
         "c" : np.array([1, 2, 3]),
         "c_dot" : np.array([4, 5, 6]),
@@ -19,25 +23,84 @@
     "expected" : np.array([-11,-7,-3])
 }
 
+# flow in and out are equal, concentrations to
+TestCaseConc_equal = {
+    "values" : {
+        "c" : np.array([0.1,]),
+        "c_dot" : np.array([0,]),
+        "V" : 1,
+        "V_dot" : 0,
+        "Q_in" : 1,
+        "Q_out" : 1,
+        "c_in" : np.array([0.1,])
+    },
+    "expected" : np.array([0,])
+}
+
+# flow in and out are equal, but concentrations going into the unit is not 
+TestCaseConc_diffcin = {
+    "values" : {
+        "c" : np.array([0.1,]),
+        "c_dot" : np.array([0,]),
+        "V" : 1.0,
+        "V_dot" : 0.0,
+        "Q_in" : 1.0,
+        "Q_out" : 1.0,
+        "c_in" : np.array([0.2,])
+    },
+    "expected" : np.array([-0.1,])
+}
+
+#flow in and out are not equal, concentrantions going in are 
+TestCaseConc_diffvol = {
+    "values" : {
+        "c" : np.array([0.1,]),
+        "c_dot" : np.array([0,]),
+        "V" : 1.0,
+        "V_dot" : 1.0,
+        "Q_in" : 2.0,
+        "Q_out" : 1.0,
+        "c_in" : np.array([0.1,])
+    },
+    "expected" : np.array([0,])
+}
+
+#flow in and out are not, equal, concentrations aren't equal too
+TestCaseConc_diffvolc = {
+    "values" : {
+        "c" : np.array([0.1,]),
+        "c_dot" : np.array([0.2,]),
+        "V" : 1.0,
+        "V_dot" : 1.0,
+        "Q_in" : 2.0,
+        "Q_out" : 1.0,
+        "c_in" : np.array([0.2,])
+    },
+    "expected" : np.array([0,])
+}
 
 
 @pytest.mark.parametrize(
     "parameters",
     [
-        TestCaseConc
+        TestCaseConc_level1, 
+        TestCaseConc_equal, 
+        TestCaseConc_diffcin,
+        TestCaseConc_diffvol,
+        TestCaseConc_diffvolc
     ]
 )
 class TestResidualConcCSTR():
     def test_calculation_concentration_cstr(self, parameters):
 
         param_vec_conc = parameters["values"].values()
 
-        np.testing.assert_equal(calculate_residual_concentration_cstr(*param_vec_conc), parameters["expected"])
-
+        np.testing.assert_array_almost_equal(calculate_residual_concentration_cstr(*param_vec_conc), parameters["expected"])
 
 
 
 
+# random number test
 TestCaseVol = {
     "values" : {
         "V" : 1,
@@ -48,12 +111,59 @@ def test_calculation_concentration_cstr(self, parameters):
     "expected" : 3
 }
 
+# Flow in and out are equal
+TestCaseVol_equal = {
+    "values" : {
+        "V" : 1,
+        "V_dot" : 0,
+        "Q_in" : 1,
+        "Q_out" : 1,
+    },
+    "expected" : 0
+}
 
+# Flow in is larger than out
+TestCaseVol_inge = {
+    "values" : {
+        "V" : 1,
+        "V_dot" : 1,
+        "Q_in" : 2,
+        "Q_out" : 1,
+    },
+    "expected" : 0
+}
+
+# Flow in is lesser than out
+TestCaseVol_inle = {
+    "values" : {
+        "V" : 1,
+        "V_dot" : -1,
+        "Q_in" : 1,
+        "Q_out" : 2,
+    },
+    "expected" : 0
+}
+
+# Residual does not depend on Volumne
+
+TestCaseVol_vol = {
+    "values" : {
+        "V" : 1e10,
+        "V_dot" : 0,
+        "Q_in" : 0,
+        "Q_out" : 0,
+    },
+    "expected" : 0
+}
 
 @pytest.mark.parametrize(
     "parameters",
     [
-        TestCaseVol
+        TestCaseVol,
+        TestCaseVol_equal,
+        TestCaseVol_inge,
+        TestCaseVol_inle,
+        TestCaseVol_vol
     ]
 )