mfml-4-qc 1.0.0__tar.gz

mfml_4_qc-1.0.0/LICENSE

@@ -0,0 +1,30 @@
+___  ____________  ___ _            ___        _____ _____ 
+|  \/  ||  ___|  \/  || |          /   |      |  _  /  __ \
+| .  . || |_  | .  . || |  ______ / /| |______| | | | /  \/
+| |\/| ||  _| | |\/| || | |______/ /_| |______| | | | |    
+| |  | || |   | |  | || |____    \___  |      \ \/' / \__/\
+\_|  |_/\_|   \_|  |_/\_____/        |_/       \_/\_\\____/
+
+
+
+MIT License
+
+Copyright (c) 2026 Vivin Vinod & SM4DA
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

mfml_4_qc-1.0.0/MANIFEST.in

@@ -0,0 +1 @@
+prune docs

mfml_4_qc-1.0.0/PKG-INFO

@@ -0,0 +1,103 @@
+Metadata-Version: 2.4
+Name: mfml-4-qc
+Version: 1.0.0
+Summary: A Multifidelity Machine Learning framework for Quantum Chemistry
+Author-email: Vivin Vinod <vinod@uni-wuppertal.de>
+Project-URL: Homepage, https://github.com/vivinvinod/mfml-4-qc
+Project-URL: Repository, https://github.com/vivinvinod/mfml-4-qc.git
+Project-URL: Bug Tracker, https://github.com/vivinvinod/mfml-4-qc/issues
+Project-URL: Documentation, https://vivinvinod.github.io/mfml-4-qc/index.html
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=2.0.0
+Requires-Dist: numba>=0.60.0
+Requires-Dist: tqdm>=4.60.0
+Requires-Dist: matplotlib
+Requires-Dist: scikit-learn>=1.0.0
+Provides-Extra: test
+Requires-Dist: pytest>=7.0.0; extra == "test"
+Provides-Extra: pyscf
+Requires-Dist: pyscf>=2.0.0; extra == "pyscf"
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0.0; extra == "dev"
+Requires-Dist: sphinx; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: nbsphinx; extra == "dev"
+Requires-Dist: memory_profiler; extra == "dev"
+Requires-Dist: sphinx-gallery; extra == "dev"
+Requires-Dist: pydata-sphinx-theme; extra == "dev"
+Requires-Dist: pyparsing; extra == "dev"
+Dynamic: license-file
+
+# Multifidelity Machine Learning for Quantum Chemistry (MFML-4-QC)
+
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+
+MFML-4-QC is an open-source library that enables multifidelity machine learning for quantum chemical systems. While the multifidelity methods are model-architecture agnostic, this library provides a lightweight, ultra-fast Numba-compiled Kernel Ridge Regression (KRR) setup as the primary architecture. Users can seamlessly integrate their own custom ML models (e.g., from scikit-learn) and directly interface with quantum chemistry engines like ORCA and PySCF for automated data generation and active learning.
+
+## Key Features
+* **Ultra-Fast Kernels:** Compute Matérn, Gaussian, Laplacian, and Wasserstein kernels efficiently using JIT-compiled C-loops via Numba.
+* **In-Memory Representations:** Generate flattened Coulomb Matrices directly from .xyz trajectories without slow disk I/O.
+* **Flexible ML Architectures:** Use the built-in KRR or drop in any scikit-learn compatible estimator (e.g., RandomForestRegressor, MLPRegressor).
+* **Quantum Chemistry Oracles:** Abstract interfaces to automatically generate inputs, execute runs, and parse outputs from engines like ORCA and PySCF.
+
+## Installation (v1.0.0)
+**Prerequisites:** Python 3.10 or higher. It is best to install within a fresh `conda` environment to avoid dependency clashes.
+
+### Installing from PyPI
+Once a stable version is released, users can directly install the pakcage from PyPI using the `pip` call.
+```bash
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install mfml-4-qc
+```
+
+### Install Directly From Source
+You can also directly download the GitHub repo and install the package from there.
+```bash
+# Clone the repository
+git clone https://github.com/vivinvinod/mfml-4-qc.git
+
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install .
+```
+
+
+### Additional Dependencies
+If you plan to use the built-in `PySCFEngine` oracle, you can install the package with the optional PySCF dependency. (Note: PySCF can be a heavy dependency, which is why it is kept optional).
+
+```bash
+pip install .[pyscf]
+```
+
+To run the `ORCAEngine` you will need to install ORCA. See the [official ORCA manual](https://www.faccts.de/docs/orca/6.1/manual/contents/quickstartguide/installation.html) for details on how to do so.
+
+### Developer Installation
+If you are beta testing, modifying the source code, or want to build the local documentation, install the package in "editable" mode (`-e`) with the `[dev]` flag. This installs testing tools (`pytest`, `black` etc) and the Sphinx documentation stack:
+
+```bash
+pip install -e .[dev]
+```
+
+## Documentation and Examples
+
+MFML-4-QC comes with a comprehensive documentation site that includes detailed API references and tutorials. An inbuilt 15 picosecond MD-trajectory of benzene is also provided as an inbuilt dataset for preliminary exploration of the package. 
+
+You can view the documentation at https://vivinvinod.github.io/mfml-4-qc/.
+To view the documentation locally, go to `docs/build/html/` and open `index.html` in a browser of your choice. 
+You can also browse the raw tutorial scripts directly in the `examples/` directory of the code repository.

mfml_4_qc-1.0.0/README.md

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+# Multifidelity Machine Learning for Quantum Chemistry (MFML-4-QC)
+
+<div align="center">
+<picture>
+  <source media="(prefers-color-scheme: dark)" srcset="mfml_logo_dark.png">
+  <source media="(prefers-color-scheme: light)" srcset="mfml_logo_light.png">
+  <p align="center">
+  <img alt="MFML-4-QC logo" src="mfml_logo_light.png" width="400">
+  </p>
+</picture>
+</div>
+
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+
+MFML-4-QC is an open-source library that enables multifidelity machine learning for quantum chemical systems. While the multifidelity methods are model-architecture agnostic, this library provides a lightweight, ultra-fast Numba-compiled Kernel Ridge Regression (KRR) setup as the primary architecture. Users can seamlessly integrate their own custom ML models (e.g., from scikit-learn) and directly interface with quantum chemistry engines like ORCA and PySCF for automated data generation and active learning.
+
+## Bug Reports  
+If you find a bug in MFML-4-QC, or have a feature request, please open a GitHub issue.
+
+## Key Features
+* **Ultra-Fast Kernels:** Compute Matérn, Gaussian, Laplacian, and Wasserstein kernels efficiently using JIT-compiled C-loops via Numba.
+* **In-Memory Representations:** Generate flattened Coulomb Matrices directly from .xyz trajectories without slow disk I/O.
+* **Flexible ML Architectures:** Use the built-in KRR or drop in any scikit-learn compatible estimator (e.g., RandomForestRegressor, MLPRegressor).
+* **Quantum Chemistry Oracles:** Abstract interfaces to automatically generate inputs, execute runs, and parse outputs from engines like ORCA and PySCF.
+
+## Installation (v1.0.0)
+**Prerequisites:** Python 3.10 or higher. It is best to install within a fresh `conda` environment to avoid dependency clashes.
+
+### Installing from PyPI
+Once a stable version is released, users can directly install the pakcage from PyPI using the `pip` call.
+```bash
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install mfml-4-qc
+```
+
+### Install Directly From Source
+You can also directly download the GitHub repo and install the package from there.
+```bash
+# Clone the repository
+git clone https://github.com/vivinvinod/mfml-qc.git
+
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install .
+```
+
+
+### Additional Dependencies
+If you plan to use the built-in `PySCFEngine` oracle, you can install the package with the optional PySCF dependency. (Note: PySCF can be a heavy dependency, which is why it is kept optional).
+
+```bash
+pip install .[pyscf]
+```
+
+TO run the `ORCAEngine` you will need to install ORCA. See the [official ORCA manual](https://www.faccts.de/docs/orca/6.1/manual/contents/quickstartguide/installation.html) for details on how to do so.
+
+### Developer Installation
+If you are beta testing, modifying the source code, or want to build the local documentation, install the package in "editable" mode (`-e`) with the `[dev]` flag. This installs testing tools (`pytest`, `black` etc) and the Sphinx documentation stack:
+
+```bash
+pip install -e .[dev]
+```
+
+
+## Documentation and Examples
+
+MFML-4-QC comes with a comprehensive documentation site that includes detailed API references and copy-pasteable tutorials.
+
+To view the documentation locally, go to `docs/build/html/` and open `index.html` in a browser of your choice. 
+
+You can also browse the raw tutorial scripts directly in the `examples/` directory of this repository.
+
+
+## Citation
+If you use this package, please consider citing the following articles:
+* TBA
+* TBA
+
+
+
+
+

mfml_4_qc-1.0.0/README_pypi.md

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+# Multifidelity Machine Learning for Quantum Chemistry (MFML-4-QC)
+
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+
+MFML-4-QC is an open-source library that enables multifidelity machine learning for quantum chemical systems. While the multifidelity methods are model-architecture agnostic, this library provides a lightweight, ultra-fast Numba-compiled Kernel Ridge Regression (KRR) setup as the primary architecture. Users can seamlessly integrate their own custom ML models (e.g., from scikit-learn) and directly interface with quantum chemistry engines like ORCA and PySCF for automated data generation and active learning.
+
+## Key Features
+* **Ultra-Fast Kernels:** Compute Matérn, Gaussian, Laplacian, and Wasserstein kernels efficiently using JIT-compiled C-loops via Numba.
+* **In-Memory Representations:** Generate flattened Coulomb Matrices directly from .xyz trajectories without slow disk I/O.
+* **Flexible ML Architectures:** Use the built-in KRR or drop in any scikit-learn compatible estimator (e.g., RandomForestRegressor, MLPRegressor).
+* **Quantum Chemistry Oracles:** Abstract interfaces to automatically generate inputs, execute runs, and parse outputs from engines like ORCA and PySCF.
+
+## Installation (v1.0.0)
+**Prerequisites:** Python 3.10 or higher. It is best to install within a fresh `conda` environment to avoid dependency clashes.
+
+### Installing from PyPI
+Once a stable version is released, users can directly install the pakcage from PyPI using the `pip` call.
+```bash
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install mfml-4-qc
+```
+
+### Install Directly From Source
+You can also directly download the GitHub repo and install the package from there.
+```bash
+# Clone the repository
+git clone https://github.com/vivinvinod/mfml-4-qc.git
+
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install .
+```
+
+
+### Additional Dependencies
+If you plan to use the built-in `PySCFEngine` oracle, you can install the package with the optional PySCF dependency. (Note: PySCF can be a heavy dependency, which is why it is kept optional).
+
+```bash
+pip install .[pyscf]
+```
+
+To run the `ORCAEngine` you will need to install ORCA. See the [official ORCA manual](https://www.faccts.de/docs/orca/6.1/manual/contents/quickstartguide/installation.html) for details on how to do so.
+
+### Developer Installation
+If you are beta testing, modifying the source code, or want to build the local documentation, install the package in "editable" mode (`-e`) with the `[dev]` flag. This installs testing tools (`pytest`, `black` etc) and the Sphinx documentation stack:
+
+```bash
+pip install -e .[dev]
+```
+
+## Documentation and Examples
+
+MFML-4-QC comes with a comprehensive documentation site that includes detailed API references and tutorials. An inbuilt 15 picosecond MD-trajectory of benzene is also provided as an inbuilt dataset for preliminary exploration of the package. 
+
+You can view the documentation at https://vivinvinod.github.io/mfml-4-qc/.
+To view the documentation locally, go to `docs/build/html/` and open `index.html` in a browser of your choice. 
+You can also browse the raw tutorial scripts directly in the `examples/` directory of the code repository.

mfml_4_qc-1.0.0/pyproject.toml

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+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "mfml-4-qc"
+version = "1.0.0"
+description = "A Multifidelity Machine Learning framework for Quantum Chemistry"
+readme = "README_pypi.md"
+requires-python = ">=3.8"
+authors = [
+    { name = "Vivin Vinod", email = "vinod@uni-wuppertal.de" }
+]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Artificial Intelligence",
+]
+
+# Core dependencies
+dependencies = [
+    "numpy>=2.0.0",
+    "numba>=0.60.0",
+    "tqdm>=4.60.0",
+    "matplotlib",
+    "scikit-learn>=1.0.0"
+]
+
+# where to find
+[project.urls]
+Homepage = "https://github.com/vivinvinod/mfml-4-qc"
+Repository = "https://github.com/vivinvinod/mfml-4-qc.git"
+"Bug Tracker" = "https://github.com/vivinvinod/mfml-4-qc/issues"
+Documentation = "https://vivinvinod.github.io/mfml-4-qc/index.html"
+
+
+
+# Optional dependencies
+[project.optional-dependencies]
+test = [
+    "pytest>=7.0.0"
+]
+pyscf = [
+    "pyscf>=2.0.0"
+]
+dev = [
+    "pytest>=7.0.0",
+    "sphinx", # For documentation
+    "black",   # code formatting
+    "nbsphinx",
+    "memory_profiler",
+    "sphinx-gallery", "pydata-sphinx-theme","pyparsing"
+]
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
+# for pytests
+[tool.pytest.ini_options]
+testpaths = [
+    "tests",
+]

mfml_4_qc-1.0.0/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

mfml_4_qc-1.0.0/src/mfml_4_qc.egg-info/PKG-INFO

@@ -0,0 +1,103 @@
+Metadata-Version: 2.4
+Name: mfml-4-qc
+Version: 1.0.0
+Summary: A Multifidelity Machine Learning framework for Quantum Chemistry
+Author-email: Vivin Vinod <vinod@uni-wuppertal.de>
+Project-URL: Homepage, https://github.com/vivinvinod/mfml-4-qc
+Project-URL: Repository, https://github.com/vivinvinod/mfml-4-qc.git
+Project-URL: Bug Tracker, https://github.com/vivinvinod/mfml-4-qc/issues
+Project-URL: Documentation, https://vivinvinod.github.io/mfml-4-qc/index.html
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=2.0.0
+Requires-Dist: numba>=0.60.0
+Requires-Dist: tqdm>=4.60.0
+Requires-Dist: matplotlib
+Requires-Dist: scikit-learn>=1.0.0
+Provides-Extra: test
+Requires-Dist: pytest>=7.0.0; extra == "test"
+Provides-Extra: pyscf
+Requires-Dist: pyscf>=2.0.0; extra == "pyscf"
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0.0; extra == "dev"
+Requires-Dist: sphinx; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: nbsphinx; extra == "dev"
+Requires-Dist: memory_profiler; extra == "dev"
+Requires-Dist: sphinx-gallery; extra == "dev"
+Requires-Dist: pydata-sphinx-theme; extra == "dev"
+Requires-Dist: pyparsing; extra == "dev"
+Dynamic: license-file
+
+# Multifidelity Machine Learning for Quantum Chemistry (MFML-4-QC)
+
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+
+MFML-4-QC is an open-source library that enables multifidelity machine learning for quantum chemical systems. While the multifidelity methods are model-architecture agnostic, this library provides a lightweight, ultra-fast Numba-compiled Kernel Ridge Regression (KRR) setup as the primary architecture. Users can seamlessly integrate their own custom ML models (e.g., from scikit-learn) and directly interface with quantum chemistry engines like ORCA and PySCF for automated data generation and active learning.
+
+## Key Features
+* **Ultra-Fast Kernels:** Compute Matérn, Gaussian, Laplacian, and Wasserstein kernels efficiently using JIT-compiled C-loops via Numba.
+* **In-Memory Representations:** Generate flattened Coulomb Matrices directly from .xyz trajectories without slow disk I/O.
+* **Flexible ML Architectures:** Use the built-in KRR or drop in any scikit-learn compatible estimator (e.g., RandomForestRegressor, MLPRegressor).
+* **Quantum Chemistry Oracles:** Abstract interfaces to automatically generate inputs, execute runs, and parse outputs from engines like ORCA and PySCF.
+
+## Installation (v1.0.0)
+**Prerequisites:** Python 3.10 or higher. It is best to install within a fresh `conda` environment to avoid dependency clashes.
+
+### Installing from PyPI
+Once a stable version is released, users can directly install the pakcage from PyPI using the `pip` call.
+```bash
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install mfml-4-qc
+```
+
+### Install Directly From Source
+You can also directly download the GitHub repo and install the package from there.
+```bash
+# Clone the repository
+git clone https://github.com/vivinvinod/mfml-4-qc.git
+
+# Create and activate a fresh conda environment
+conda create -n mfmlenv python=3.10 -y
+conda activate mfmlenv
+
+# Install the package
+pip install .
+```
+
+
+### Additional Dependencies
+If you plan to use the built-in `PySCFEngine` oracle, you can install the package with the optional PySCF dependency. (Note: PySCF can be a heavy dependency, which is why it is kept optional).
+
+```bash
+pip install .[pyscf]
+```
+
+To run the `ORCAEngine` you will need to install ORCA. See the [official ORCA manual](https://www.faccts.de/docs/orca/6.1/manual/contents/quickstartguide/installation.html) for details on how to do so.
+
+### Developer Installation
+If you are beta testing, modifying the source code, or want to build the local documentation, install the package in "editable" mode (`-e`) with the `[dev]` flag. This installs testing tools (`pytest`, `black` etc) and the Sphinx documentation stack:
+
+```bash
+pip install -e .[dev]
+```
+
+## Documentation and Examples
+
+MFML-4-QC comes with a comprehensive documentation site that includes detailed API references and tutorials. An inbuilt 15 picosecond MD-trajectory of benzene is also provided as an inbuilt dataset for preliminary exploration of the package. 
+
+You can view the documentation at https://vivinvinod.github.io/mfml-4-qc/.
+To view the documentation locally, go to `docs/build/html/` and open `index.html` in a browser of your choice. 
+You can also browse the raw tutorial scripts directly in the `examples/` directory of the code repository.

mfml_4_qc-1.0.0/src/mfml_4_qc.egg-info/SOURCES.txt

@@ -0,0 +1,26 @@
+LICENSE
+MANIFEST.in
+README.md
+README_pypi.md
+pyproject.toml
+src/mfml_4_qc.egg-info/PKG-INFO
+src/mfml_4_qc.egg-info/SOURCES.txt
+src/mfml_4_qc.egg-info/dependency_links.txt
+src/mfml_4_qc.egg-info/requires.txt
+src/mfml_4_qc.egg-info/top_level.txt
+src/mfml_qc/__init__.py
+src/mfml_qc/active_learning.py
+src/mfml_qc/datasets.py
+src/mfml_qc/krr.py
+src/mfml_qc/mfml.py
+src/mfml_qc/representations.py
+src/mfml_qc/utils.py
+src/mfml_qc/oracles/__init__.py
+src/mfml_qc/oracles/base.py
+src/mfml_qc/oracles/orca.py
+src/mfml_qc/oracles/pyscf.py
+tests/test_active_learning.py
+tests/test_krr.py
+tests/test_mfml.py
+tests/test_oracles.py
+tests/test_representations.py

mfml_4_qc-1.0.0/src/mfml_4_qc.egg-info/dependency_links.txt

@@ -0,0 +1 @@
+

mfml_4_qc-1.0.0/src/mfml_4_qc.egg-info/requires.txt

@@ -0,0 +1,21 @@
+numpy>=2.0.0
+numba>=0.60.0
+tqdm>=4.60.0
+matplotlib
+scikit-learn>=1.0.0
+
+[dev]
+pytest>=7.0.0
+sphinx
+black
+nbsphinx
+memory_profiler
+sphinx-gallery
+pydata-sphinx-theme
+pyparsing
+
+[pyscf]
+pyscf>=2.0.0
+
+[test]
+pytest>=7.0.0

mfml_4_qc-1.0.0/src/mfml_4_qc.egg-info/top_level.txt

@@ -0,0 +1 @@
+mfml_qc

mfml_4_qc-1.0.0/src/mfml_qc/__init__.py

@@ -0,0 +1,5 @@
+"""
+MFML-4-QC: A Python package for Multifidelity Machine Learning in Quantum Chemistry.
+"""
+
+__version__ = "1.0.0"