‘A Byte of Python’ is a free book on programming using the Python language. It serves as a tutorial or guide to the Python language for a beginner audience.
Eclipse is an open-source community project that is focused on building an extensible development platform: a suite of software tools that assist in the writing of software. Primarily it is used as a Java integrated development environment (IDE) but has been adapted for many other languages including python, C, C++, and FORTRAN.
SciPy is open-source software for mathematics, science, and engineering. The SciPy library depends on NumPy, which provides convenient and fast N-dimensional array manipulation. The SciPy library is built to work with NumPy arrays, and provides many user-friendly and efficient numerical routines such as routines for numerical integration and optimization. Together, they run on all popular operating systems, are quick to install, and are free of charge. If you need to manipulate numbers on a computer and display or publish the results, give SciPy a try!
cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The current version parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA and Firefly.
PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed.
NWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.
Python is a programming language that lets you work more quickly and integrate your systems more effectively. You can learn to use Python and see almost immediate gains in productivity and lower maintenance costs.
Since 1997, Software Carpentry has taught scientists and engineers the concepts, skills, and tools they need to use and build software more productively. All of the content is freely available under a Creative Commons license, and we are constantly adding and updating lectures, videos, and exercises.