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INSTALL.md

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Installation

Astrochem is written in ANSI C and should compile on most UNIX platforms including GNU/Linux and Mac OSX.

Pre-requisites

To compile Astrochem you will need:

  1. An ANSI C-compiler (e.g. gcc, icc, etc.).

  2. The SUNDIALS (SUite of Nonlinear and DIfferential/ALgebraic equation Solvers) library. You will need at least version 4.1.0 of the library installed on your computer. Version 6.0.0 is not supported yet.

  3. The HDF 5 (Hierarchical Data Format) library library.

  4. Python (version 3.4 or later).

  5. The NumPy, Matplotlib and H5py Python modules. Numpy is mandatory, but Matplotlib and H5py are optional. However, Matplotlib and H5py are required to use the plotting tools provided with Astrochem. Note that H5Py 2.6.0 has a bug which causes the formation/destructions routes computed by Astrochem to be incorrectly read; use H5Py 2.5.0 instead. All modules are present in major Linux distributions (Debian, Ubuntu, etc.) and in Fink or MacPorts on Mac OSX.

  6. Cython. This is required only to use the Python API.

Basic Installation

Astrochem follows the standard GNU installation procedure. A configure script attempts to find on your system the C compiler, the libraries and the programs needed to compile Astrochem and creates the Makefiles. This script is invoked with:

./configure

By default, the script will look for the gcc compiler. If you want to use another compiler, you may do so by setting the CC variable, e.g.:

./configure CC=icc

You may also set some compiler specific optimization options using the CFLAGS variable:

./configure CC=icc CFLAGS=-O3

The script will look for the SUNDIALS library in standard directories (/usr, /usr/local, etc.). If you have it installed in some other place, e.g. /sw, so you can set the search path as follows:

./configure CPPFLAGS=-I/sw/include LDFLAGS=-L/sw/lib

You can then build Astrochem by typing:

make

A test suite is available. After compiling the library with make, it can be invoked with make check at the top level. If you run the tests and get some failures, please report here.

Astrochem can be installed using the command:

make install

The default installation directory prefix is /usr/local. Installing in this directory will require root privileges on most systems (use su or sudo). The installation directory can be changed with the --prefix option to configure.

Optional features

Astrochem can use the LAPACK library together with SUNDIALS, which usually results in better performance than when using SUNDIALS alone. This can be turned on by specifying the --enable-lapack option to configure, e.g.

./configure --enable-lapack

Astrochem can be run in parallel on multi CPU (or core) computers. For this it uses OpenMP compilation directives. If your compiler supports OpenMP, compilation of the parallel version of Astrochem can be turn on by specifying the --enable-openmp option to configure, e.g.

./configure --enable-openmp

The configure script accepts some other options. Run configure --help for more details.