C++ and Python library for Polarizable Embedding
Project description
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 calculations and post-SCF methods. A convenient Python interface is also available.
CPPE enables PE calculations in the following programs:
Examples for the open-source Python-driven programs can be found here.
Installation
CPPE needs to be built from sources, e.g., using CMake by running
git clone https://github.com/maxscheurer/cppe
cd cppe; mkdir build; cd build
cmake ..
make -j4
Alternatively, CPPE can be installed using the setup.py
script with
git clone https://github.com/maxscheurer/cppe
cd cppe
python setup.py 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 setup.py
will always build the Python interface.
Dependencies
- C++ 14 compiler
- Python >= 3.6 (interpreter and development packages)
Tests
The tests can be run with
python setup.py build_ext -i; python setup.py test
for the setup.py
build, or
source setup_environment.sh; py.test
for the CMake build.
Citation
The journal article describing CPPE can be found here.
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
Literature
1 Olsen, J. M., 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
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