cppe · PyPI

CPPE is an open-source, light-weight C++ and Python library for Polarizable Embedding (PE)^1,2 calculations. It provides an easy-to-use API to implement PE for ground-state self-consistent field (SCF) calculations and post-SCF methods. A convenient Python interface is also available.

CPPE enables PE calculations in the following programs:

Linear scaling electric field computations in CPPE are achieved through autogenerated code by the fmmgen library.³

Examples for the open-source Python-driven programs can be found here.

Installation

Conda

The easiest way to install CPPE is via conda:

conda install cppe -c conda-forge

Build from Source

Manual builds can be done using CMake by running

git clone https://github.com/maxscheurer/cppe
cd cppe; mkdir build; cd build
cmake ..
make

pip

Another way to install CPPE is via pip:

pip install cppe

If no wheel is available for your platform, CPPE is built from source and a C++14 compatible compiler is required (see below).

To build from a local checkout:

git clone https://github.com/maxscheurer/cppe
cd cppe
python -m pip install .

Python interface

If the Python interface should be built, specify the CMake option -DENABLE_PYTHON_INTERFACE=ON. If pybind11 is not installed, CMake will automatically download pybind11 and install it locally. Installing through pip will build the Python interface.

Dependencies

C++ 14 compiler
Python >= 3.8 (interpreter and development packages)

Tests

The tests can be run with

python -m pip install -e .[test]
pytest

Citation

Papers:
Code:

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted; Journal of Chemical Theory and Computation 2019 15 (11), 6154-6163, DOI: 10.1021/acs.jctc.9b00758

If you use the linear-scaling FMM implementation, please also cite:

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted; Journal of Chemical Theory and Computation 2021, DOI: 10.1021/acs.jctc.1c00225

Literature

¹ Olsen, J. M. H.; Aidas, K.; Kongsted, J. (2010). Excited States in Solution through Polarizable Embedding. J. Chem. Theory Comput., 6 (12), 3721–3734. https://doi.org/10.1021/ct1003803

² Olsen, J. M. H.; Kongsted, J. (2011). Molecular Properties through Polarizable Embedding. Advances in Quantum Chemistry (Vol. 61). https://doi.org/10.1016/B978-0-12-386013-2.00003-6

³ Pepper, R.; Fangohr, H. (2020). fmmgen: Automatic Code Generation of Operators for Cartesian Fast Multipole and Barnes-Hut Methods. arXiv:2005.12351

Metadata

Release files for cppe 0.3.4

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for cppe 0.3.4
File	Size	Uploaded
cppe-0.3.4.tar.gz	5.9 MB	Mar 17, 2026	Details

Built distributions (wheels)

Table of built distributions (wheels) for cppe 0.3.4
File	Interpreter	ABI	Platform	Reset
cppe-0.3.4-cp313-cp313-win_amd64.whl 2.6 MB Mar 17, 2026	CPython 3.13	CPython 3.13	Windows x86-64	Details
cppe-0.3.4-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl 2.7 MB Mar 17, 2026	CPython 3.13	CPython 3.13	Linux glibc 2.27+ x86-64, Linux glibc 2.28+ x86-64	Details
cppe-0.3.4-cp313-cp313-macosx_11_0_arm64.whl 2.5 MB Mar 17, 2026	CPython 3.13	CPython 3.13	macOS 11.0+ ARM64	Details
cppe-0.3.4-cp313-cp313-macosx_10_13_x86_64.whl 2.6 MB Mar 17, 2026	CPython 3.13	CPython 3.13	macOS 10.13+ x86-64	Details
cppe-0.3.4-cp312-cp312-win_amd64.whl 2.6 MB Mar 17, 2026	CPython 3.12	CPython 3.12	Windows x86-64	Details
cppe-0.3.4-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl 2.7 MB Mar 17, 2026	CPython 3.12	CPython 3.12	Linux glibc 2.27+ x86-64, Linux glibc 2.28+ x86-64	Details
cppe-0.3.4-cp312-cp312-macosx_11_0_arm64.whl 2.5 MB Mar 17, 2026	CPython 3.12	CPython 3.12	macOS 11.0+ ARM64	Details
cppe-0.3.4-cp312-cp312-macosx_10_13_x86_64.whl 2.6 MB Mar 17, 2026	CPython 3.12	CPython 3.12	macOS 10.13+ x86-64	Details
cppe-0.3.4-cp311-cp311-win_amd64.whl 2.6 MB Mar 17, 2026	CPython 3.11	CPython 3.11	Windows x86-64	Details
cppe-0.3.4-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl 2.7 MB Mar 17, 2026	CPython 3.11	CPython 3.11	Linux glibc 2.27+ x86-64, Linux glibc 2.28+ x86-64	Details
cppe-0.3.4-cp311-cp311-macosx_11_0_arm64.whl 2.5 MB Mar 17, 2026	CPython 3.11	CPython 3.11	macOS 11.0+ ARM64	Details
cppe-0.3.4-cp311-cp311-macosx_10_9_x86_64.whl 2.6 MB Mar 17, 2026	CPython 3.11	CPython 3.11	macOS 10.9+ x86-64	Details
cppe-0.3.4-cp310-cp310-win_amd64.whl 2.6 MB Mar 17, 2026	CPython 3.10	CPython 3.10	Windows x86-64	Details
cppe-0.3.4-cp310-cp310-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl 2.7 MB Mar 17, 2026	CPython 3.10	CPython 3.10	Linux glibc 2.27+ x86-64, Linux glibc 2.28+ x86-64	Details
cppe-0.3.4-cp310-cp310-macosx_11_0_arm64.whl 2.5 MB Mar 17, 2026	CPython 3.10	CPython 3.10	macOS 11.0+ ARM64	Details
cppe-0.3.4-cp310-cp310-macosx_10_9_x86_64.whl 2.6 MB Mar 17, 2026	CPython 3.10	CPython 3.10	macOS 10.9+ x86-64	Details

Total release size: 47.6 MB

Release files / cppe-0.3.4.tar.gz

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp313-cp313-win_amd64.whl

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Uploaded via	`twine/6.1.0 CPython/3.13.7`

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp313-cp313-macosx_11_0_arm64.whl

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
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Release files / cppe-0.3.4-cp313-cp313-macosx_10_13_x86_64.whl

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Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp312-cp312-win_amd64.whl

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl

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Publishing repository: github.com/maxscheurer/cppe
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Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp311-cp311-macosx_10_9_x86_64.whl

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Uploaded via	`twine/6.1.0 CPython/3.13.7`

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp310-cp310-win_amd64.whl

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Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp310-cp310-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl

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Uploaded via	`twine/6.1.0 CPython/3.13.7`

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp310-cp310-macosx_11_0_arm64.whl

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Uploaded via	`twine/6.1.0 CPython/3.13.7`

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Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Release files / cppe-0.3.4-cp310-cp310-macosx_10_9_x86_64.whl

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Uploaded via	`twine/6.1.0 CPython/3.13.7`

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Publishing platform: GitHub Actions
Publishing repository: github.com/maxscheurer/cppe
Publishing commit: github.com/maxscheurer/cppe/tree/5875554a5f6f69f46455e879109682f9c81004e0

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Publishing logs: github.com/maxscheurer/cppe/actions/runs/23216029938/attempts/1

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SHA-256 checksum: daba27e70f4004f8153b96c9a68a2c533d9c681934dad168e02c9a99c759a649 Verifying attestations

Release history Release notifications | RSS feed

This release

0.3.4 This release

Mar 17, 2026 17 release files

0.3.3

Mar 17, 2026 17 release files

0.3.1

Oct 29, 2020 1 release file

0.2.1

Jun 7, 2020 1 release file

cppe 0.3.4

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