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)
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:
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
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