Install
From cclib
This document describes how to download and install cclib.
Contents |
Requirements
Before you install cclib, you need to make sure that you have the following:
- Python (at least version 2.4)
- NumPy
Python is an open-source programming language available from http://www.python.org. It is available for Windows as well as being included in most Linux distributions. In Debian it is installed as follows: (as root)
apt-get install python python-dev
NumPy (Numerical Python) adds a fast array facility and linear algebra routines to Python. It is available from http://www.numpy.org. Windows users should use the most recent NumPy installation for the Python version they have (e.g. numpy-1.0.3.1.win32-py2.4.exe for Python 2.4). Linux users are recommended to find a binary package for their distribution rather than compiling it themselves. In Debian it is installed as follows: (as root)
apt-get install python-numpy
To test whether Python is on the PATH, open a command prompt window and type:
python
If Python is not on the PATH and you use Windows, add the full path to the directory containing it to the end of the PATH variable under Control Panel/System/Advanced Settings/Environment Variables. If you use Linux and Python is not on the PATH, put/edit the appropriate line in your .bashrc or similar startup file.
To test that Numpy is working, try importing it at the Python prompt. You should see something similar to the following:
C:\Documents and Settings\user>python ActivePython 2.4.1 Build 247 (ActiveState Corp.) based on Python 2.4.1 (#65, Jun 20 2005, 17:01:55) [MSC v.1310 32 bit (Intel)] on win32 Type "help", "copyright", "credits" or "license" for more information. >>> import numpy >>> numpy.__version__ '1.0.1' >>>
(To exit, press CTRL+Z,Enter in Windows or CTRL+D in Linux)
Download and install cclib
The source code of cclib 0.91 is distributed as:
- a .zip file, cclib-0.91.zip
- a .tar.gz file, cclib-0.91.tar.gz
- a Windows binary installer for Python 2.4, cclib-0.91.py2.4.exe
- a Windows binary installer for Python 2.5, cclib-0.91.py2.5.exe
- a Windows binary installer for Python 2.6, cclib-0.91.py2.6.exe
Even for Windows users we recommend using the zip file, as this includes the example files. However, if you choose to download the .exe files instead, you can install simply by doubleclicking on the file. To uninstall, use the "Add and Remove Programs" menu in the Control Panel.
If you are using the .zip or .tar.gz files, extract the contents of the file at an appropriate location, which we will call INSTALLDIR. Open a command prompt and change directory to INSTALLDIR. Next, run the following commands to install cclib:
python setup.py build python setup.py install # (as root)
To test, trying importing cclib at the Python prompt. You should see something similar to the following:
$ python Python 2.4.1 (#2, Sep 4 2005, 22:01:42) [GCC 3.3.5 (Debian 1:3.3.5-13)] on linux2 Type "help", "copyright", "credits" or "license" for more information. Press ESC for command-line completion (twice for guesses). History is saved to ~/.pyhistory. >>> import cclib >>> cclib.__version__ '0.91'
Getting the latest version
You can download the latest development version of cclib by downloading the last revision from the repository. In the case of the svn command line client, the command would be the following:
svn co https://cclib.svn.sourceforge.net/svnroot/cclib cclib
What next?
- Read the tutorial at http://cclib.sourceforge.net/wiki/index.php/Using_cclib
- Read the list and specifications of the extracted data at http://cclib.sourceforge.net/wiki/index.php/Parsed_Data
- Test the program using the example data files included in the distribution in the data directory.
- Run the unit and regression tests in the test directory (testall.py and regression.py).
- Send any questions to the cclib-users mailing list at https://lists.sourceforge.net/lists/listinfo/cclib-users.
- Write some computational chemistry algorithms using information parsed from cclib and donate the code to the project.
