Code:Compiling
From Predictive Chemistry
Revision as of 11:21, 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...")
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- 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/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
}
- Building a cmake project
- 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
}
- Install a python package:
- (see docs https://docs.python.org/2/install/index.html)
- 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
}
- Using modules:
load_some_modules() {
module avail 2>&1 | grep compiler module avail 2>&1 | grep cmake module avail 2>&1 | grep gromacs
}
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