Numpy
pymatgen : Pymatgen (Python Materials Genomics) is a Python library for materials analysis. The features of this module are: Classes for the representation of Element, Site, Molecule, Structure objects, extensive input/output support, including support for VASP (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF, Gaussian, XYZ, and many other file formats. Also powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc.
Electronic structure analyses, such as density of states and band structure.
Scipy
Sympy
Pythran
Pythoran is a module to covert python code to C++ code. Highly useful for computational chemistry and physics calculations.
Related links
To know whether a particular module is installed or not, follow this procedure.
pymatgen : Pymatgen (Python Materials Genomics) is a Python library for materials analysis. The features of this module are: Classes for the representation of Element, Site, Molecule, Structure objects, extensive input/output support, including support for VASP (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF, Gaussian, XYZ, and many other file formats. Also powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc.
Electronic structure analyses, such as density of states and band structure.
Scipy
Sympy
Pythran
Pythoran is a module to covert python code to C++ code. Highly useful for computational chemistry and physics calculations.
Related links
To know whether a particular module is installed or not, follow this procedure.
