pyDMS-sorption 0.9.0__tar.gz

pydms_sorption-0.9.0/LICENSE

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+BSD 3-Clause License
+
+Copyright (c) 2026, Massachusetts Institute of Technology
+
+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 copyright holder 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 HOLDER 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.

pydms_sorption-0.9.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: pyDMS-sorption
+Version: 0.9.0
+Summary: Python package for physics-informed dual-mode sorption (DMS) optimization
+Author: Brandon C. Tapia, Pablo A. Dean, Jing Ying Yeo, Albert X. Wu
+Author-email: "Zachary P. Smith" <smithlab_software@mit.edu>
+License-Expression: BSD-3-Clause
+Keywords: sorption,membranes,gas separation,polymer modeling
+Classifier: Programming Language :: Python :: 3
+Classifier: Operating System :: OS Independent
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.9
+Description-Content-Type: text/x-rst
+License-File: LICENSE
+Requires-Dist: numpy
+Requires-Dist: matplotlib
+Requires-Dist: Pillow
+Requires-Dist: reportlab
+Requires-Dist: scipy
+Requires-Dist: statsmodels
+Requires-Dist: scikit-learn
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: build; extra == "dev"
+Requires-Dist: twine; extra == "dev"
+Provides-Extra: docs
+Requires-Dist: sphinx; extra == "docs"
+Requires-Dist: sphinxcontrib-bibtex; extra == "docs"
+Requires-Dist: sphinx_copybutton; extra == "docs"
+Requires-Dist: furo; extra == "docs"
+Provides-Extra: publish
+Requires-Dist: build; extra == "publish"
+Requires-Dist: twine; extra == "publish"
+Dynamic: license-file
+
+.. image:: https://img.shields.io/github/license/SmithLabMIT/pyDMS
+   :alt: GitHub License
+   :target: https://github.com/SmithLabMIT/pyDMS/blob/main/LICENSE
+
+.. image:: https://app.readthedocs.org/projects/pydms/badge/?version=latest
+   :alt: Documentation Status
+   :target: https://pydms.readthedocs.io/en/latest/
+
+pyDMS
+=====
+
+Python package for dual-mode sorption (DMS) analysis
+-----------------------------------------------------
+
+.. image:: https://raw.githubusercontent.com/SmithLabMIT/pyDMS/main/images/pyDMS_logo.png
+   :width: 300
+   :align: center
+
+pyDMS is a Python program for the computation of dual-mode sorption (DMS) parameters using linear free energy relationship (LFER) and Van't Hoff constraints.
+
+pyDMS is developed in the `Smith Lab <https://smithlab.mit.edu/>`_ in the `Department of Chemical Engineering <https://cheme.mit.edu/>`_ at the `Massachusetts Institute of Technology <https://mit.edu/>`_.
+
+pyDMS documentation is hosted on `Read the Docs <https://pydms.readthedocs.io>`_.
+
+The journal article describing pyDMS is published in *AIChE J.* which can be found `here <LINK>`_.
+
+Features
+--------
+
+- Compute reproducible DMS parameters: :math:`C_\mathrm{H}^\prime`, :math:`k_\mathrm{D}`, and :math:`b` with uncertainty via LFERs and van't Hoff constraints.
+- Access computed results in Python objects or via the automatically output PDF.
+- Compute pure and mixed-gas sorption isotherms from the DMS parameters with uncertainty values.
+- Calculate ideal and mixed-gas sorption selectivities with uncertainty values.
+- Calculate fugacity from pressure via Virial and Peng--Robinson implementation.
+
+Installation
+------------
+
+pyDMS can be installed using:
+
+- conda: ``conda install package-not-yet-available``
+- pip: ``pip install package-not-yet-available``
+
+Alternatively, users can install the latest version from GitHub, either directly:
+
+.. code-block:: bash
+
+   python -m pip install git+https://github.com/SmithLabMIT/pyDMS.git
+
+or by downloading the source code:
+
+.. code-block:: bash
+
+   git clone https://github.com/SmithLabMIT/pyDMS.git
+   cd pyDMS
+   python -m pip install .
+
+For developers, it is recommended to download the source code and install in editable mode by replacing ``python -m pip install .`` with ``python -m pip install -e .``.
+
+Citation(s)
+-----------
+
+**If you used pyDMS, please cite:**
+
+Tapia, B. C.; Dean, P. A.; Yeo, J. Y.; Wu, A. X., Smith, Z. P. pyDMS: A Python package for the determination of physics-informed, reproducible dual-mode sorption (DMS) parameters. *AIChE J.* Accepted **2026**.
+
+**We also recommend citing the following works which provide relevant background and theory on van't Hoff sorption energetics, LFERs, and their application to constrained DMS optimization, respectively:**
+
+Koros, W. J.; Paul, D. R.; Huvard, G. S. Energetics of Gas Sorption in Glassy Polymers. *Polymer* **1979**, *20* (8), 956--960. https://doi.org/10.1016/0032-3861(79)90192-7.
+
+Freeman, B. D. Basis of Permeability/Selectivity Tradeoff Relations in Polymeric Gas Separation Membranes. *Macromolecules* **1999**, *32* (2), 375--380. https://doi.org/10.1021/ma9814548.
+
+Wu, A. X.; Drayton, J. A.; Mizrahi Rodriguez, K.; Benedetti, F. M.; Qian, Q.; Lin, S.; Smith, Z. P. Elucidating the Role of Fluorine Content on Gas Sorption Properties of Fluorinated Polyimides. *Macromolecules* **2021**, *54* (1), 22--34. https://doi.org/10.1021/acs.macromol.0c01746.
+
+License
+-------
+
+Copyright © 2026 The Massachusetts Institute of Technology
+
+This work is licensed under the 3-clause BSD license (see ``LICENSE``).
+
+Acknowledgements
+----------------
+
+This work was supported by a MathWorks Fellowship, NSF CAREER Award (no. 2146422), and the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Separation Science Program under Award DE-SC0023252.

pydms_sorption-0.9.0/README.rst

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+.. image:: https://img.shields.io/github/license/SmithLabMIT/pyDMS
+   :alt: GitHub License
+   :target: https://github.com/SmithLabMIT/pyDMS/blob/main/LICENSE
+
+.. image:: https://app.readthedocs.org/projects/pydms/badge/?version=latest
+   :alt: Documentation Status
+   :target: https://pydms.readthedocs.io/en/latest/
+
+pyDMS
+=====
+
+Python package for dual-mode sorption (DMS) analysis
+-----------------------------------------------------
+
+.. image:: https://raw.githubusercontent.com/SmithLabMIT/pyDMS/main/images/pyDMS_logo.png
+   :width: 300
+   :align: center
+
+pyDMS is a Python program for the computation of dual-mode sorption (DMS) parameters using linear free energy relationship (LFER) and Van't Hoff constraints.
+
+pyDMS is developed in the `Smith Lab <https://smithlab.mit.edu/>`_ in the `Department of Chemical Engineering <https://cheme.mit.edu/>`_ at the `Massachusetts Institute of Technology <https://mit.edu/>`_.
+
+pyDMS documentation is hosted on `Read the Docs <https://pydms.readthedocs.io>`_.
+
+The journal article describing pyDMS is published in *AIChE J.* which can be found `here <LINK>`_.
+
+Features
+--------
+
+- Compute reproducible DMS parameters: :math:`C_\mathrm{H}^\prime`, :math:`k_\mathrm{D}`, and :math:`b` with uncertainty via LFERs and van't Hoff constraints.
+- Access computed results in Python objects or via the automatically output PDF.
+- Compute pure and mixed-gas sorption isotherms from the DMS parameters with uncertainty values.
+- Calculate ideal and mixed-gas sorption selectivities with uncertainty values.
+- Calculate fugacity from pressure via Virial and Peng--Robinson implementation.
+
+Installation
+------------
+
+pyDMS can be installed using:
+
+- conda: ``conda install package-not-yet-available``
+- pip: ``pip install package-not-yet-available``
+
+Alternatively, users can install the latest version from GitHub, either directly:
+
+.. code-block:: bash
+
+   python -m pip install git+https://github.com/SmithLabMIT/pyDMS.git
+
+or by downloading the source code:
+
+.. code-block:: bash
+
+   git clone https://github.com/SmithLabMIT/pyDMS.git
+   cd pyDMS
+   python -m pip install .
+
+For developers, it is recommended to download the source code and install in editable mode by replacing ``python -m pip install .`` with ``python -m pip install -e .``.
+
+Citation(s)
+-----------
+
+**If you used pyDMS, please cite:**
+
+Tapia, B. C.; Dean, P. A.; Yeo, J. Y.; Wu, A. X., Smith, Z. P. pyDMS: A Python package for the determination of physics-informed, reproducible dual-mode sorption (DMS) parameters. *AIChE J.* Accepted **2026**.
+
+**We also recommend citing the following works which provide relevant background and theory on van't Hoff sorption energetics, LFERs, and their application to constrained DMS optimization, respectively:**
+
+Koros, W. J.; Paul, D. R.; Huvard, G. S. Energetics of Gas Sorption in Glassy Polymers. *Polymer* **1979**, *20* (8), 956--960. https://doi.org/10.1016/0032-3861(79)90192-7.
+
+Freeman, B. D. Basis of Permeability/Selectivity Tradeoff Relations in Polymeric Gas Separation Membranes. *Macromolecules* **1999**, *32* (2), 375--380. https://doi.org/10.1021/ma9814548.
+
+Wu, A. X.; Drayton, J. A.; Mizrahi Rodriguez, K.; Benedetti, F. M.; Qian, Q.; Lin, S.; Smith, Z. P. Elucidating the Role of Fluorine Content on Gas Sorption Properties of Fluorinated Polyimides. *Macromolecules* **2021**, *54* (1), 22--34. https://doi.org/10.1021/acs.macromol.0c01746.
+
+License
+-------
+
+Copyright © 2026 The Massachusetts Institute of Technology
+
+This work is licensed under the 3-clause BSD license (see ``LICENSE``).
+
+Acknowledgements
+----------------
+
+This work was supported by a MathWorks Fellowship, NSF CAREER Award (no. 2146422), and the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Separation Science Program under Award DE-SC0023252.

pydms_sorption-0.9.0/pyDMS/__init__.py

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+r"""
+pyDMS.dms
+                 ____  __  ________
+    ____  __  __/ __ \/  |/  / ___/
+   / __ \/ / / / / / / /|_/ /\__ \
+  / /_/ / /_/ / /_/ / /  / /___/ /
+ / .___/\__, /_____/_/  /_//____/
+/_/    /____/
+
+Copyright 2026 Massachusetts Institute of Technology
+
+Licensed under the BSD 3-Clause License
+
+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 copyright holder 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 HOLDER 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.
+"""
+
+import warnings
+
+# TODO: streamline versioning
+__version__ = "0.9.0"
+
+
+def error_in_red(message):
+    """
+    Red error message
+    """
+    print("\033[91m" + message + "\033[0m")
+    warnings.warn(message, UserWarning)
+
+
+def warning_in_orange(message):
+    """
+    Orange warning message
+    """
+    print("\033[38;2;255;165;0m" + message + "\033[0m")
+    warnings.warn(message, UserWarning)