reaktoro-pse 0.3.0__tar.gz

reaktoro_pse-0.3.0/.github/workflows/checks.yml

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+name: Checks
+on:
+  push:
+    branches: [main]
+    tags: ['*']
+  pull_request:
+    branches: [main]
+
+concurrency: 
+  group: ${{ github.head_ref }}
+  cancel-in-progress: true
+
+env:
+  PYTEST_ADDOPTS: --color=yes
+  PIP_PROGRESS_BAR: "off"
+  KERNEL_NAME: reaktoro-pse-dev
+defaults:
+  run:
+    # -l: login shell, needed when using Conda:
+    shell: bash -l {0}
+
+jobs:
+  code-formatting:
+    name: Check code is formatted (Black)
+    # OS and/or Python version don't make a difference, so we choose ubuntu and 3.12 as defaults
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+      - name: Install Black
+        # unlike the other jobs, we don't need to install all the dev dependencies,
+        # but we still want to specify the Black version to use in requirements-dev.txt for local development
+        # so we extract the relevant line and pass it to a simple `pip install`
+        run: |
+          black_requirement="$(grep '^black==' requirements-dev.txt)"
+          pip install "$black_requirement"
+      - name: Run Black to verify that the committed code is formatted
+        run: |
+          black --check .
+
+  pytest:
+    name: pytest (${{ matrix.os }}/${{ matrix.python-version }}/${{ matrix.install-mode }})
+    runs-on: ${{ matrix.os-version }}
+    needs: [code-formatting]
+    strategy:
+      fail-fast: false
+      matrix:
+        install-mode:
+          - dev
+          - standard
+        python-version:
+          - "3.10"
+          - "3.11"
+          - "3.12"
+          - "3.13"
+        os:
+          - linux
+          - win64
+          # - macos # need ma27
+        include:
+          - os: linux
+            os-version: ubuntu-22.04
+          - os: win64
+            os-version: windows-2022
+          # - os: macos
+          #   os-version: macos-15
+          - install-mode: dev
+            python-version: "3.11"  # choice of Python version is arbitrary among those in matrix
+            coverage: "true"
+    steps:
+      - if: matrix.install-mode == 'dev' || matrix.install-mode == 'yaml'
+        uses: actions/checkout@v4
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+          miniforge-version: latest
+          channels: conda-forge
+          activate-environment: ${{ matrix.install-mode == 'dev' || matrix.install-mode == 'yaml' && 'reaktoro-pse-dev' || 'reaktoro-pse' }}
+      - if: matrix.install-mode == 'dev'
+        name: Install (dev)
+        run: |
+          conda install cyipopt reaktoro
+          pip install -r requirements-dev.txt
+      - if: matrix.install-mode == 'standard'
+        name: Install (standard)
+        run: |
+          conda install cyipopt reaktoro
+          pip install "git+${{ format('{0}/{1}@{2}', github.server_url, github.repository, github.ref) }}"
+      - name: Install (idaes-solvers)
+        run: |
+          idaes get-extensions
+      - if: matrix.coverage
+        name: Enable coverage for pytest
+        run: echo PYTEST_ADDOPTS="$PYTEST_ADDOPTS --cov --cov-report=xml" >> $GITHUB_ENV
+      - name: Run pytest
+        run: |
+          pip install pytest  # ensure pytest is installed (should do nothing if already present from requirements-dev.txt)
+          pytest --pyargs reaktoro_pse --verbose
+      - if: matrix.install-mode == 'dev'
+        name: Install Jupyter kernel
+        run: |
+          jupyter kernelspec list
+          python -m ipykernel install --user --name "${{ env.KERNEL_NAME }}"
+          jupyter kernelspec list
+        
+      - if: matrix.install-mode == 'dev'
+        name: Run pytest with nbmake
+        run: |
+          # watertap is needed to run the following notebooks in src/reaktoro_pse/tutorials:
+          # - basic_reaktoro_block_interaction.ipynb
+          # - integration_with_ro.ipynb
+          pip install watertap
+          pip install "idaes-pse>=2.8.0" 
+          pytest --nbmake --nbmake-kernel="${{ env.KERNEL_NAME }}" src/reaktoro_pse/tutorials/*.ipynb
+      - name: Upload coverage report as job artifact
+        if: matrix.coverage
+        uses: actions/upload-artifact@v4
+        with:
+          name: coverage-report-${{ matrix.os }}
+          path: coverage.xml
+          if-no-files-found: error

reaktoro_pse-0.3.0/.gitignore

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+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# poetry
+#   Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
+#   pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
+#   in version control.
+#   https://pdm.fming.dev/latest/usage/project/#working-with-version-control
+.pdm.toml
+.pdm-python
+.pdm-build/
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+#  JetBrains specific template is maintained in a separate JetBrains.gitignore that can
+#  be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+#  and can be added to the global gitignore or merged into this file.  For a more nuclear
+#  option (not recommended) you can uncomment the following to ignore the entire idea folder.
+#.idea/
+*.jpg
+/.vscode
+src/reaktoro_pse/copyright.txt

reaktoro_pse-0.3.0/COPYRIGHT.md

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+Copyright
+=========
+
+WaterTAP Copyright (c) 2020-2026, The Regents of the University of California,
+through Lawrence Berkeley National Laboratory, Oak Ridge National
+Laboratory, National Laboratory of the Rockies, and National Energy
+Technology Laboratory (subject to receipt of any required approvals from
+the U.S. Dept. of Energy). All rights reserved.
+
+If you have questions about your rights to use or distribute this software,
+please contact Berkeley Lab's Intellectual Property Office at
+IPO@lbl.gov.
+
+NOTICE.  This Software was developed under funding from the U.S. Department
+of Energy and the U.S. Government consequently retains certain rights.  As
+such, the U.S. Government has been granted for itself and others acting on
+its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the
+Software to reproduce, distribute copies to the public, prepare derivative 
+works, and perform publicly and display publicly, and to permit others to do so.

reaktoro_pse-0.3.0/LICENSE.md

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+License Agreement
+=================
+
+WaterTAP Copyright (c) 2020-2026, The Regents of the University of California,
+through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory,
+National Laboratory of the Rockies, and National Energy Technology
+Laboratory (subject to receipt of any required approvals from the U.S. Dept.
+of Energy). All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice,
+this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright
+notice, this list of conditions and the following disclaimer in the
+documentation and/or other materials provided with the distribution.
+
+3. Neither the name of the University of California, Lawrence Berkeley
+National Laboratory, Oak Ridge National Laboratory, National Renewable
+Energy Laboratory, National Energy Technology Laboratory, U.S. Dept.
+of Energy nor the names of its contributors may be used to endorse or
+promote products derived from this software without specific prior written
+permission.
+
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
+ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
+LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
+CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
+SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
+INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
+CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
+ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+POSSIBILITY OF SUCH DAMAGE.
+
+You are under no obligation whatsoever to provide any bug fixes, patches,
+or upgrades to the features, functionality or performance of the source
+code ("Enhancements") to anyone; however, if you choose to make your
+Enhancements available either publicly, or directly to Lawrence Berkeley
+National Laboratory, without imposing a separate written license agreement
+for such Enhancements, then you hereby grant the following license: a
+non-exclusive, royalty-free perpetual license to install, use, modify,
+prepare derivative works, incorporate into other computer software,
+distribute, and sublicense such enhancements or derivative works thereof,
+in binary and source code form.

reaktoro_pse-0.3.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: reaktoro-pse
+Version: 0.3.0
+Description-Content-Type: text/markdown
+License-File: LICENSE.md
+Requires-Dist: pyomo
+Requires-Dist: watertap-solvers>=24.12.9
+Provides-Extra: testing
+Requires-Dist: pytest>=8; extra == "testing"
+Requires-Dist: nbmake; extra == "testing"
+Dynamic: license-file
+
+
+<img src="docs\images\reaktoro_pse.png" width="400"/>
+
+## 1. Overview
+This is a package for configuring [Reaktoro](https://reaktoro.org/index.html) as a gray box model in [Pyomo](https://pyomo.readthedocs.io/en/stable/), [IDAES-PSE](https://idaes-pse.readthedocs.io/en/stable/), and [WaterTAP](https://watertap.readthedocs.io/en/stable/) modeling libraries. This package is not meant to replace or act as a higher level API for Reaktoro - it is only meant to enable setting up Reaktoro equilibrium problems as blocks on Pyomo models and automate transferring Reaktoro data into Pyomo variables. 
+
+## 2. Prerequisites
+**The user must familiarize thyself with Reaktoro options and usage, especially when selecting Reaktoro provided databases, database files, and activity models for aqueous, solid, and gas phases. This package does not automatically select any of these options, and will use ideal models by default.**
+
+* Please refer here for information on [Reaktoro supported databases](https://reaktoro.org/tutorials/basics/loading-databases.html) (all are supported) 
+* Please refer here for information on [Reaktoro supported activity models](https://reaktoro.org/tutorials/basics/specifying-activity-models.html) (all are supported, included chain operations, or passing in pre-configured activity models)
+
+**By default the package will use:**
+
+* **Database:** [PhreeqcDatabase](https://reaktoro.org/api/classReaktoro_1_1PhreeqcDatabase.html) 
+* **Data file:** [pitzer.dat](https://reaktoro.org/api/classReaktoro_1_1PhreeqcDatabase.html) 
+* **Aqueous activity models:** [ActivityModelIdealAqueous](https://reaktoro.org/api/namespaceReaktoro.html#ae431d4c8a1f283910ae1cf35024091b8)
+* **Gas activity models:** [ActivityModelIdealGas](https://reaktoro.org/api/namespaceReaktoro.html#a7a0788a5a863d987a88b81303d80b427)
+* **Solid activity models:** [ActivityModelIdealSolution](https://reaktoro.org/api/namespaceReaktoro.html#a6581d5c0cde36cae6d9c46dbc32d56f8)
+* **Ion exchange activity modells:** [ActivityModelIonExchange](https://reaktoro.org/api/namespaceReaktoro.html#a6581d5c0cde36cae6d9c46dbc32d56f8)
+
+## 3. Inputs and outputs of the Reaktoro blocks
+The Reaktoro blocks built by this package are designed to solve an equilibrium problem using user provided apparent species or true species, temperature, pressure, and pH, which are broken down to base elements and equilibrated within Reaktoro to provide exact speciation and equilibrium state. Using this state the block can return various information supported by Reaktoro:
+
+* Converted Property Types - used by default as they provide exact derivatives for common properties:
+  * vaporPressure - vapor pressure for specie in Pa
+  * osmoticPressure - osmotic pressure for specie in Pa 
+  * elementAmount - amount of element in system in mol
+  * charge - solution charge balance
+  * alkalinityAsCaCO3 - solution alkalinity as CaCO3
+  * scalingTendencySaturationIndex - Saturation index of a phase 
+  * scalingTendency - scaling tendencies of a phase (10^saturation index)
+  * pH - solution pH
+
+If a property  is not available in converted property types, reaktoro-pse can access any property from reaktoro which wil use numerical derivatives when exact derivatives are not available:
+* [Chemical properties](https://reaktoro.org/api/classReaktoro_1_1ChemicalProps.html)
+* [Aqueous properties](https://reaktoro.org/api/classReaktoro_1_1AqueousProps.html)
+* Pyomo build properties, which are custom properties built in Pyomo that use chemical properties or aqueous properties as inputs 
+
+Note: Only Reaktoro properties that return a single floating point or real value are supported, as they will be directly matched to a [Pyomo Var](https://pyomo.readthedocs.io/en/stable/pyomo_modeling_components/Variables.html). Reaktoro functions that return arrays or strings are not supported.
+
+## 4. Tutorials, Examples, and Comparisons
+Currently, repo includes several tutorials and examples.
+
+*Tutorials:*
+
+1. [Demonstration of working with Reaktoro block that shows](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/tutorials/basic_reaktoro_block_interaction.ipynb)
+    * How to balance feed charge with ReaktoroBlock
+    * Provide exact speciation 
+    * Build reaktoro block with speciation_block option 
+
+2. [Demonstration add ReaktoroBlock to 1D Reverse Osmosis model](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/tutorials/integration_with_ro.ipynb)
+    * How to add indexed ReaktoroBlocks [WaterTAP RO1D model](https://watertap.readthedocs.io/en/stable/technical_reference/unit_models/reverse_osmosis_1D.html) for calculation of osmotic pressure and scaling tendencies
+
+3. [Demonstration add ReaktoroBlock to Nano filtration model](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/tutorials/integration_with_nf.ipynb)
+    * How to add indexed ReaktoroBlocks to WaterTAP NF ZO model for calculation of osmotic pressure and scaling tendencies
+
+4. [Treatment train with Softening -> acid -> desalination process modeling with Reaktoro-PSE](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/tutorials/softening_acid_ro_example.ipynb)
+    * How to model softening 
+    * How to model acid addition
+    * How to model scaling tendencies
+    * How to optimize softening and acid addition to control scaling and minimize chemical dosing costs.
+
+*Examples:*
+
+1. [Example of adding ReaktoroBlock to basic desalination problem](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/simple_desalination.py) that demonstrates how to:
+    * Setup up basic ReaktoroBlock
+    * Calculate basic properties for Scaling Tendency, pH, and Osmotic pressure 
+    * Optimize system pH for operation at target Scaling Tendency
+2. [Example of thermal precipitation](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/thermal_precipitation.py) that demonstrates how to:
+    * Configure different database from default
+    * Get enthalpy and vapor pressure from Reaktoro
+    * Setup precipitation calculation 
+    * Setup simulation for removal of Calcite over different temperatures and estimate required energy input
+3. [Example of ion exchange calculations](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/simple_ion_exchange.py) that demonstrates how to:
+    * Set up ReaktoroBlock for charge neutralizing the feed composition 
+    * Use outputs from speciation block as inputs into a second property block
+    * Add Ion Exchange phase and species into ReaktoroBlock
+    * Optimize addition of acid and bases for maximizing Calcium removal selectivity over Magnesium
+4. [Example of biogas combustion](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/biogas_combustion.py) that demonstrates how to:
+    * Set up ReaktoroBlock for customized database
+    * Use Condensed phase
+
+*Comparisons of Reaktoro-pse to PhreeqC when simulating*
+
+These comparisons further demonstrate how to setup Reaktoro-pse for each type of calculation.
+
+1. [Water removal from solution (e.g evaporative processes)](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/reaktoro_pse_to_phreeqc_comparison/water_removal_comparison.py)
+2. [Vapor pressure calculation at different temperatures](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/reaktoro_pse_to_phreeqc_comparison/vapor_pressure_comparison.py)
+3. [Precipitation of mineral phases](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/reaktoro_pse_to_phreeqc_comparison/precipitation_comparison.py)
+4.  [Mixing of two solution](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/examples/reaktoro_pse_to_phreeqc_comparison/solution_mixing_comparison.py)
+
+## 5. Solvers 
+To-date, this has only been tested with [cyipopt](https://cyipopt.readthedocs.io/en/stable/) - other solvers have not been tested. 
+* For accessing other [HSL linear solvers](http://www.hsl.rl.ac.uk/ipopt/) beyond MUMPS (such as MA27, MA57, etc. solver common to WaterTAP and IDAES-PSE) follow [these instructions](https://cyipopt.readthedocs.io/en/latest/install.html) for adding it to cyipopt.
+
+## 6. Known issues
+
+### Closing dual infeasibility 
+In some cases Ipopt might struggle to close unscaled dual infeasibility even when primal is reduced to <1e-8. This will be typically seen in the solver trace, that shows **inf_pr** being reduced to <1e-8 and **inf_du** stops being reduced and solver does not terminate or terminates with **Solved to Acceptable level**. [This is a result of using approximated hessian in the GrayBox model causing issues in calculations of dual infeasibility error.](https://list.coin-or.org/pipermail/ipopt/2007-February/000700.html)
+
+#### Solutions
+A. Set Ipopt solver option "recalc_y" to "yes"
+
+This option will force Ipopt to use least squares method to calculate dual infeasibility, potentially improving accuracy of its estimates and reduce it to below tolerance level. Details on the [recalc_y](https://coin-or.github.io/Ipopt/OPTIONS.html#OPT_recalc_y) and [recalc_y_feas_tol](https://coin-or.github.io/Ipopt/OPTIONS.html#OPT_recalc_y_feas_tol). 
+
+    cy_solver = get_solver(solver="cyipopt-watertap")
+    cy_solver.options['recalc_y']='yes'
+    cy_solver.options["recalc_y_feas_tol"] = 1e-2
+
+
+B. Use exact derivatives instead of numeric
+
+The numeric derivatives carry additional errors that reduce accuracy in estimates of dual infeasibility. You can check which outputs in your Reaktoro block are exact, calculated, or numeric by using **your_reaktoro_block.display_jacobian_outputs()**. 
+
+If option "A" did not work, using exact derivatives can potentially solve this issue. This can be accomplished by using properties with exact derivatives listed in [JacobianRows class](https://github.com/watertap-org/reaktoro-pse/blob/main/src/reaktoro_pse/core/reaktoro_jacobian.py). These properties can be used to write Pyomo constraints that calculate the desired property. These derivatvies can be used in two ways:
+- through use of ConvertedPropTypes, here we apply chain rule to calculate exact derivatives for desired function
+- through use of PyomoProperties, where we pass outputs with exact derivatives to a Pyomo constraint. 
+
+Examples and available properties can be found in */src/reaktoro_pse/core/reaktoro_outputs.py* 
+
+### Failing due to iterates diverging
+In some cases you might experience a failed solve with error
+
+    EXIT: Iterates diverging; problem might be unbounded.
+    
+This, in general, is a result of bad scaling. If your model solves with out a ReaktoroBlock, then the likely culprit is autoscaling for Jacobian (and possibly variables as well). In this case its recommend to provide manual scaling for the jacobian via user scaling option when building Reaktoro, for example as follows (check thermal_precipitation.py example): 
+
+    jacobian_options={
+        "user_scaling": {
+            ("molarEnthalpy", None): 1,
+            ("specificHeatCapacityConstP", None): 1,
+        },
+    }
+
+You can check the jacobian scaling by calling: 
+
+    your_reaktoro_block.display_jacobian_scaling()
+
+An alternative is to increase the divergence tolerance: 
+
+    solver.options["diverging_iterates_tol"] = 1e30
+
+## 7. Requesting new features or issues
+Please include a minimal example using Reaktoro for your specific feature or issue request if possible. Please also include full traceback for errors the occur. 
+
+## 8. Compatibility
+Reaktoro-pse depends on the following packages and/or versions:
+
+- Python 3.9 through 3.12
+- Reaktoro>=2.12.3
+- CyIpopt 1.4.1
+- Pyomo>=6.8.0
+- idaes-pse>=2.5.0
+
+
+## 9. Getting started
+
+### Prerequisites
+
+- A conda or miniforge distribution compatible with `conda-forge`, e.g. [Miniforge](https://github.com/conda-forge/miniforge?tab=readme-ov-file#download)
+- Git (needed by [setuptools_scm](https://setuptools-scm.readthedocs.io/en/latest/) to set the version dynamically during installation of the Python package distribution)
+
+### Installation (Conda)
+```sh
+conda activate $YOUR_ENV
+conda install cyipopt reaktoro
+pip install git+https://github.com/watertap-org/reaktoro-pse.git
+```
+
+## For Contributors
+### Installation
+```sh
+git clone https://github.com/watertap-org/reaktoro-pse.git
+conda create --name reaktoro-pse-dev --yes python=3.12
+conda activate reaktoro-pse-dev
+conda install cyipopt reaktoro
+install -e.
+```
+### Running tests
+
+```sh
+conda activate reaktoro-pse-dev
+pytest --pyargs reaktoro_pse --verbose
+```
+
+### Before committing
+
+```sh
+black .
+```