Installation instructions#

Prerequisite: Python#

Install Python and packages for scientific computing in Python (scipy, numpy, matplotlib). The package is tested and works with Python 3.* (Note: Python 2.7 EOL is January 2020, and the last ARC version that supported this Python version for Windows was 2.2.21). We recommend installing Python distributions that comes with Numpy that is connected to the optimized numeric libraries like ATLAS. One such distribution is Anaconda, that provides ATLAS support and optimized math kernel.

Some legacy installation methods#

This legacy methods are still useful in development process.

Download the ARC library/package#

Download latest release for your operating system, unzip the archive and set the folder somewhere within the Python package search path or directly in your project directory. Simply import and use the module:

from arc import *
# write your code that uses ARC then.

It is important that package is stored somewhere where user has write permissions, so that it can update the databases with atomic properties. This is the end of the standard installation for majority of the users.

Installation of the package globally with

If you have Linux/UNIX (as it is tested on it) and you are sure that you don’t want to change underlying ARC code. Make sure you have C compiler and python development headers installed. To compile and install for local user ARC call from terminal:

python build
python install

Databases that have to be changed with new values will be locally copied from package data location to ~.arc-data folder when arc is used for the first time.

Compiling C extension#

If you do need to compile C extension yourself, this is how to do it without installing globally the package (as in the previos section “Installation of the package globally with”). Optimized version of the Numerov is provided as the C code arc_c_extensions.c. You don’t need to perform this step of manual compilation of that code if you followed recommended installation instruction by downloading precompiled binary distribution for the latest release . Note that path to arc directory should not contain spaces in order to script to work.

For Windows users

If precompiled binaries don’t work, please contact developers. Compiling Numpy C extensions on Windows is a bit complicated due to use of C89 standard (instead of C99). Procedure is the following. One needs to use MSVC compiler in order to compile Numpy extension for Python 2.7 under Windows. For other Python versions (3.5) find correct compiler here . After installation of the compiler, find in Start menu “Visual C++ 2008 32-bit Command Prompt” (for 32-bit Python) or “Visual C++ 2008 64-bit Command Prompt” (for 64-bit Python). Set the following variables set in the command prompt environment:

python build_ext --inplace

This should build C Numpy extension (implementing Numerov integration) under Windows. We recommend, however, using pre-build binaries available on the release page .

For Linux users

Download and install GNU C compiler. Then with terminal open, navigate to arc folder where file is located execute:

python build_ext --inplace

For Mac users

Download and install GNU C compiler. Then with terminal open, navigate to arc folder where file is located execute:

python build_ext --inplace

Slow alternative: Numerov implemented in pure Python

Alternative solution, if you don’t want to compile anything, is to use pure Python implementation of the Numerov, provided in the package. This is done by passing cpp_numerov = False flag whenever atoms are initialized, e.g:

atom = Rubidium(cpp_numerov=False)

This is not recommended option for complex calculations, since it will run much more slowly then optimized C version, but is fine if you need just a few numbers.