aeantipov/kwant_wsl.md

## kwant_wsl.md

      
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    Kwant WSL (Linux subsytem for Windows) installation

Prerequisites for installation:  Windows 10 (updates after September 2016) and Linux subsystem for windows.
Linux subsystem is in fact Ubuntu 14.04 Trusty, so the instructions are similar.
One could in fact use ubuntu instructions (via sudo apt-get install python3-numpy or pip3 install numpy), but the performance would be suboptimal. In order to get optimal perfomance, one needs to compile LAPACK libraries and numpy/scipy.
Two ways are possible: manual installation and package manager (spack).
Spack installation

This way of installation has not been tested, but should be easier to do.
Since we don't need binaries and ubuntu trusty is old, one needs a source package manager.
One possible choice is spack - it gives a user installed packages complimentary to the system package manager.
The steps are

Get spack (https://github.com/LLNL/spack)


git clone https://github.com/llnl/spack.git
add this to .bash_profile

export SPACK_ROOT=${HOME}/spack
. $SPACK_ROOT/share/spack/setup-env.sh


reload shell


spack install openblas
spack install python@3.5.2 py-numpy py-scipy


(Optional : get mumps and scotch)
spack install scotch ~mpi
spack install mumps +scotch ~mpi ~ptscotch 


Get kwant:


git clone https://git.kwant-project.org/kwant
cd kwant
edit build.conf

[lapack]
libraries = openblas gfortran
library_dirs = OPENBLAS_DIR/lib
extra_link_args = -Wl,-rpath=OPENBLAS_DIR/lib

[mumps]
libraries = zmumps mumps_common mpiseq pord scotchmetis esmumps scotch scotcherr scotcherrexit metis gfortran
library_dirs = MUMPS_DIR/lib SCOTCH_DIR/lib/ METIS_DIR/lib
include_dirs = MUMPS_DIR/include SCOTCH_DIR/include
extra_link_args = -Wl,-rpath=SCOTCH_DIR/lib


the paths for openblas, mumps and scotch need to be looked up with spack find -p mumps (same for scotch, openblas and metis & scalapack if installed)
spack load python@3.5.2
python3.5 setup.py build
python3.5 setup.py install

Manual installation (tested)

Steps:

Install python3.5 : (https://www.reddit.com/r/IPython/comments/3lf81w/using_python35_in_ubuntu_trusty/):


sudo add-apt-repository ppa:fkrull/deadsnakes
sudo apt-get update
sudo apt-get install python3.5 python3.5-dev libpython3.5-dev


Install pip (https://pip.pypa.io/en/stable/installing/):


Download and sudo run https://bootstrap.pypa.io/get-pip.py


Install openblas:


git clone https://github.com/xianyi/OpenBLAS.git
cd OpenBlas
make
sudo make install (this will install OpenBlas to /opt/openblas)


Install numpy/scipy:


sudo apt-get install libfftw3-dev libumfpack5.7.1 libamd2.3.1 (the versions might be different)
Download .tar.gz archives from http://www.scipy.org/scipylib/download.html
untar them (in my case these are numpy-1.11.2 and scipy-0.18.1 dirs)
numpy:

cd numpy-1.11.2
edit site.cfg (openblas might be OpenBLAS):
# numpy site.cfg
[amd]
amd_libs = amd

[umfpack]
umfpack_libs = umfpack

[fftw]
libraries = fftw3

[default]
include_dirs = /opt/openblas/include
library_dirs = /opt/openblas/lib

[openblas]
openblas_libs = openblas
library_dirs = /opt/openblas/lib

[lapack]
lapack_libs = openblas
library_dirs = /opt/openblas/lib


python3.5 setup.py build
sudo python3.5 setup.py install


scipy: very similar

cd scipy-0.18.1
copy site.cfg from numpy
python3.5 setup.py build
sudo python3.5 setup.pu install


At this moment one can install kwant without mumps:


git clone https://git.kwant-project.org/kwant
cd kwant
edit build.conf

[lapack]
libraries = openblas gfortran
library_dirs = /opt/openblas/lib
extra_link_args = -Wl,-rpath=/opt/openblas/lib


python3.5 setup.py build
sudo python3.5 setup.py install


For kwant installation with mumps - look the last step of spack installation.