Code:Compiling

From Predictive Chemistry
Revision as of 12:21, 3 April 2017 by David M. Rogers (talk | contribs) (Created page with "<source lang="bash"> # Building FFTW3 # note you could "just use" the versions already available in /apps/lib/fftw-3.2.2 build_fftw3() { wget ftp://ftp.fftw.org/pub/fftw/fft...")

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

<source lang="bash">

  1. Building FFTW3
  2. note you could "just use" the versions already available in /apps/lib/fftw-3.2.2

build_fftw3() {

 wget ftp://ftp.fftw.org/pub/fftw/fftw-3.3.6-pl2.tar.gz
 # or curl -LO ftp://ftp.fftw.org/pub/fftw/fftw-3.3.6-pl2.tar.gz
 git clone https://github.com/FFTW/fftw3
 tar xzf fftw-3.3.6-pl2.tar.gz
 cd fftw-3.3.6-pl2
 ./configure --prefix=$HOME
 make
 make install
 ls $HOME
 make uninstall

}

  1. Building a cmake project
  2. apps/cmake/3.7.1

build_gromacs() {

 curl -O ftp://ftp.gromacs.org/pub/gromacs/gromacs-2016.3.tar.gz
 tar xzf gromacs-2016.3.tar.gz
 mkdir build
 cd buid
 cmake ../gromacs-2016.3

}

  1. Install a python package:
  2. (see docs https://docs.python.org/2/install/index.html)
  3. http://docs.sympy.org/latest/install.html

install_sympy() {

 curl -LO http://mpmath.org/files/mpmath-0.19.tar.gz
 python setup.py install --user
 # run python, then import mpmath to check
 # continue to install sympy

}

  1. Using modules:

load_some_modules() {

 module avail 2>&1 | grep compiler
 module avail 2>&1 | grep cmake
 module avail 2>&1 | grep gromacs

}

</source>