Metadata-Version: 2.1
Name: cppe
Version: 0.3.1
Summary: C++ and Python library for Polarizable Embedding
Home-page: https://github.com/maxscheurer/cppe
Author: Maximilian Scheurer, Peter Reinholdt, Michael F. Herbst, Lori A. Burns
License: LGPL v3
Project-URL: Source, https://github.com/maxscheurer/cppe
Project-URL: Issues, https://github.com/maxscheurer/cppe/issues
Description: <!-- # CPPE -->
        # <img src="https://gist.githubusercontent.com/maxscheurer/43b3dd040ea09ab06546bc6c2c771f56/raw/ced0c420e4840faf203dbca4d719f90cd66ca3fb/cppe_logo.png" height=150>
        
        
        [![Build Status](https://travis-ci.com/maxscheurer/cppe.svg?branch=master)](https://travis-ci.com/maxscheurer/cppe)
        [![Documentation Status](https://readthedocs.org/projects/cppe/badge/?version=latest)](https://cppe.readthedocs.io/en/latest/?badge=latest)
        
        
        CPPE is an open-source, light-weight C++ and Python library for Polarizable Embedding (PE)<sup>1,2</sup>
        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:
        - [PySCF](https://github.com/pyscf/pyscf)
        - [Psi4](https://github.com/psi4/psi4)
        - [Q-Chem](https://www.q-chem.com)
        - [VeloxChem](https://veloxchem.org)
        
        __Examples__ for the open-source Python-driven programs can be found [here](https://github.com/maxscheurer/cppe_examples).
        
        ## Installation
        The easiest way to install CPPE is via `pip`:
        ```
        pip install cppe
        ```
        Note that CPPE will be built from source and a C++14 compatible compiler is required (see below).
        If the compiler supports OpenMP, it will also be enabled for the CPPE build.
        
        Manual builds can be done 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
        [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3345696.svg)](https://doi.org/10.5281/zenodo.3345696)
        
        The journal article describing CPPE can be found [here](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00758).
        
        
        **CPPE: An Open-Source C++ and Python Library for Polarizable Embedding**</br>
        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
        <sup>1</sup> 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
        
        <sup>2</sup> 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
        
Keywords: polarizable,embedding,excited,states,QM/MM,electronic,structure,computational,chemistry,quantum,spectroscopy
Platform: Linux
Platform: Mac OS-X
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: License :: Free For Educational Use
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Education
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Requires-Python: >=3.6
Description-Content-Type: text/markdown
