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qpp libraries for computational chemistry[c++, python]

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QPP Libraries for Computational Chemistry

You compiler must support C++11 standard(g++>6.X).

We recommend to use out-of-source build as follows:

  • Create temporary directory
mkdir ./build
  • Run cmake and then make
cd ./build
cmake .. 
make

Build flags

You can customize your build by using special configuration options:

cmake .. -D<Build Flag Name>=<Flag value>
Build flag Description Value Type(Default)
BUILD_EXAMPLES Build examples Bool(ON)
BUILD_DOC Build HTML documentation Bool(OFF)
BUILD_QC Build quantum chemistry code Bool(OFF)
BUILD_TESTS Build tests executable Bool(OFF)
PYTHON_BINDINGS Build python bindings Bool(ON)
PYBIND11_PYTHON_VERSION Determine python version String(3)

CI

  • Travis CI OSX/Linux: Build Status

Docs

QPP C++ api : https://nvpopov.github.io/qppdoc/

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