changed setup, updated readme, added tests

README.md

@@ -92,11 +92,10 @@ This can also be done with venv or equivalent.
 
 We recommend to install the dependencies with anaconda or mamba:
 
-```conda
+```mamba
 cd topotherm
-conda create -n topotherm python
-conda activate topotherm
-pip install -e .
+mamba env create -f environment.yml -n topotherm
+mamba activate topotherm
 ```
 
 ## Solver
@@ -112,9 +111,9 @@ the documentation [here](https://support.gurobi.com/hc/en-us/articles/3600442902
 You can try the code on smaller benchmarks with several open source solvers,
 such as SCIP. Other popular open-source options are COIN-OR's cbc or HiGHS.
 
-```conda
-conda activate topotherm
-conda install -c conda-forge pyscipopt
+```mamba
+mamba activate topotherm
+mamba install -c conda-forge pyscipopt
 ```
 
 ## Usage
@@ -137,6 +136,7 @@ changes, please open an issue first to discuss what you would like to change.
 To run the tests, use pytest.
 
 ```Python
+pip install .[dev]
 pytest tests
 ```
 

environment.yml

@@ -1,17 +1,9 @@
-name: topotherm
+name: topotherm>
 channels:
-  - defaults
   - conda-forge
+  - defaults
 dependencies:
   - python>=3.9
-  - numpy<2.0
-  - pandas
-  - scipy
-  - networkx
-  - matplotlib
-  - pyomo
-  - pyarrow>=14.0.1
-  - Pillow>=10.2.0
-  - pytest
-  - pydantic
-  - pyyaml
+  - pip
+  - pip:
+    - -r requirements.txt

pyproject.toml

@@ -0,0 +1,58 @@
+[build-system]
+requires = ["setuptools >= 64"]
+build-backend = "setuptools.build_meta"
+
+[project]
+
+name = "topotherm"
+version = "0.2.0"
+description = "A package to design district heating networks"
+readme = "README.md"
+
+authors = [
+    { name = "Jerry Lambert", email = "jerry.lambert@tum.de"},
+    { name = "Amedeo Ceruti", email = "amedeo.ceruti@tum.de"}
+]
+
+classifiers=[
+        "License :: OSI Approved :: MIT License",
+        "Programming Language :: Python :: 3",
+        "Topic :: Scientific/Engineering :: District Heating",
+    ]
+
+keywords = [
+    "district heating",
+    "optimization",
+    "Linear Programming",
+    "Mixed Integer Linear Programming"
+    ]
+
+license = {file = "LICENSE"}
+
+requires-python = ">=3.9"
+dependencies = [
+    "numpy",
+    "pandas",
+    "scipy",
+    "networkx",
+    "matplotlib",
+    "pyomo > 6.0",
+    "pyarrow >= 14.0.1",
+    "Pillow >= 10.2.0",
+    "pyyaml",
+    "pydantic",
+]
+
+[tool.setuptools]
+packages = { find = { where = ["topotherm"], exclude = ["tests", "docs"] } }
+
+[project.optional-dependencies]
+dev = [
+    "pytest",
+]
+docs = [
+    "sphinx",
+    "sphinx-rtd-theme",
+    "sphinx-autodoc",
+    "sphinx-viewcode"
+]

requirements.txt

@@ -1,9 +1,9 @@
-numpy<2.0
+numpy
 pandas
 scipy
 networkx
 matplotlib
-pyomo
+pyomo>6.0
 pyarrow>=14.0.1
 Pillow>=10.2.0
 pytest

setup.py

@@ -1,38 +1,5 @@
 """Set up topotherm from requirements."""
+from setuptools import setup
 
-import os
-from setuptools import setup, find_packages
-
-
-# The directory containing this file
-here = os.path.dirname(os.path.realpath(__file__))
-
-# The text of the README file
-with open(os.path.join(here, "README.md"), encoding='utf-8') as fid:
-    readme = fid.read()
-
-with open(os.path.join(here, "requirements.txt"), encoding='utf-8') as fid:
-    reqs = fid.read().splitlines()
-
-# This call to setup() does all the work
-setup(
-    name="topotherm",
-    version="0.1.0",
-    description="A package to design district heating networks",
-    long_description=readme,
-    long_description_content_type="text/markdown",
-    url="https://github.com/jylambert/topotherm",
-    author="Jerry Lambert, Amedeo Ceruti",
-    author_email="jerry.lambert@tum.de, amedeo.ceruti@tum.de",
-    license="MIT",
-    classifiers=[
-        "License :: OSI Approved :: MIT License",
-        "Programming Language :: Python :: 3",
-        "Topic :: Scientific/Engineering :: District Heating",
-    ],
-    packages=find_packages(exclude=("tests", "docs")),
-    include_package_data=True,
-    install_requires=reqs,
-    keywords=["district heating", "optimization", "Linear Programming",
-              "Mixed Integer Linear Programming"]
-)
+if __name__ == "__main__":
+    setup()

tests/__init__.py

@@ -0,0 +1,3 @@
+# https://stackoverflow.com/questions/54895002/modulenotfounderror-with-pytest
+import sys
+sys.path.append('.')

tests/sts.py

@@ -2,6 +2,7 @@
 
 import pyomo.environ as pyo
 import pandas as pd
+from pytest import approx
 
 import topotherm as tt
 
@@ -54,7 +55,8 @@ def test_sts_forced(request):
     assert result.solver.status == pyo.SolverStatus.ok
     # assert that the objective value is less than 2% away from the expected
     # value
-    assert (abs(pyo.value(model.obj)) - 4.6259e+06) < 0.02 * 4.6259e+06
+    assert abs(pyo.value(model.obj)) == approx(4.6259e+06, rel=0.02)
+    # assert (abs(pyo.value(model.obj)) - 4.6259e+06) < 0.02 * 4.6259e+06
 
 
 def test_sts_eco(request):
@@ -86,4 +88,5 @@ def test_sts_eco(request):
 
     result = opt.solve(model, tee=True)
     assert result.solver.status == pyo.SolverStatus.ok
-    assert (abs(pyo.value(model.obj)) - 4.01854e+04) < 0.02 * 4.01854e+04
+    assert abs(pyo.value(model.obj)) == approx(4.01854e+04, rel=0.02)
+    # assert (abs(pyo.value(model.obj)) - 4.01854e+04) < 0.02 * 4.01854e+04

tests/test_setup.py

@@ -0,0 +1,11 @@
+"""test_setup.py tests the correct setup of topotherm."""
+
+from pytest import approx
+
+def test_import():
+    import topotherm
+
+
+def test_functionality():
+    from topotherm import single_timestep
+    assert single_timestep.annuity(c_i=0.01, n=10) == approx(0.1055820766, rel=1e-2)

topotherm/__init__.py

@@ -1,4 +1,3 @@
-from . import plotting
 from . import utils
 from . import fileio
 from . import precalculation_hydraulic
@@ -8,3 +7,4 @@
 from . import multiple_timestep
 from . import sets
 from . import model_old
+from . import plotting