Windows

Installation under Windows is also possible. The limiting factor is MDAnalysis which is not officially available under Windows yet. You can, however, install Cygwin and perform Aqua-Duct installation in Cygwin.

First, start with Cygwin installation. During the setup select following packages:

  • python (2.7)
  • python-devel (2.7)
  • python-cython
  • libnetcdf-devel
  • libhdf5-devel
  • liblapack-devel
  • libopenblas
  • python-numpy
  • python-six

Another key component that have to be installed is C, C++ and Fortran compilers. You can simply install gcc-g++ and gcc-fortran packages as a first choice, select following packages:

  • gcc-g++
  • gcc-fortran

Once Cygwin is installed with all required libraries you can perform following steps:

# install pip
easy_install-2.7 pip

First, try to install SciPy:

# install SciPy
pip install scipy

If you encounter any problems related to missing xlocale.h header file try the following workaround:

# prepare fake xlocale.h
ln -s /usr/include/locale.h xlocale.h
export CFLAGS="I"$( pwd )

# install SciPy
pip install scipy

Note

The above procedure for SciPy installation might not be optimal. For more information please got to SciPy web page.

Now, install scikit-learn and then Aqua-Duct:

# install scikit-learn
pip install scikit-learn

# finally, install aquaduct
pip install aquaduct