Programming

Index

1. C library
2. C++ library
3. Python

C library

Spglib

• http://spglib.sourceforge.net/
• Spglib is a C library for finding and handling crystal symmetries.

C++ library

Boost

• http://www.boost.org/
• Boost provides free peer-reviewed portable C++ source libraries.

Accumulators

http://www.boost.org/libs/accumulators/
Framework for incremental calculation, and collection of statistical accumulators.

Geometry

http://www.boost.org/libs/geometry/
The Boost.Geometry library provides geometric algorithms, primitives and spatial index.

Graph

http://www.boost.org/libs/graph/
The BGL graph interface and graph components are generic, in the same sense as the the Standard Template Library (STL).

Math

http://www.boost.org/libs/math/
Boost.Math includes several contributions in the domain of mathematics.

MPI

http://www.boost.org/libs/mpi/
Message Passing Interface library, for use in distributed-memory parallel application programming.

Multi-Array

http://www.boost.org/libs/multi_array/
Boost.MultiArray provides a generic N-dimensional array concept definition and common implementations of that interface.

Multiprecision

http://www.boost.org/libs/multiprecision/
Extended precision arithmetic types for floating point, integer andrational arithmetic.

Odeint

http://www.boost.org/libs/numeric/odeint/
Solving ordinary differential equations.

Polygon

http://www.boost.org/libs/polygon/
Voronoi diagram construction and booleans/clipping, resizing/offsetting and more for planar polygons with integral coordinates.

Serialization

http://www.boost.org/libs/serialization/
Serialization for persistence and marshalling.

Sort

http://www.boost.org/libs/sort/
High-performance templated sort functions.

Thread

http://www.boost.org/libs/thread/
Portable C++ multi-threading. C++11, C++14.

uBLAS

http://www.boost.org/libs/numeric/ublas/
uBLAS provides matrix and vector classes as well as basic linear algebra routines. Several dense, packed and sparse storage schemes are supported.

Units

http://www.boost.org/libs/units/
Zero-overhead dimensional analysis and unit/quantity manipulation and conversion.

Eigen

• http://eigen.tuxfamily.org/
• Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.

Python

Scipy

• http://www.scipy.org/
• SciPy is a Python-based ecosystem of open-source software for mathematics, science, and engineering.

ASE (Atomistic Simulation Environment)

• https://wiki.fysik.dtu.dk/ase/
• ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.

GPAW

• https://wiki.fysik.dtu.dk/gpaw/
• DFT and beyond within the projector-augmented wave method
• Using real-space grid methods.

pyspglib for ASE

• http://spglib.sourceforge.net/pyspglibForASE/
• Pyspglib is the python module for spglib (C library).

jasp

• https://github.com/jkitchin/jasp
• http://kitchingroup.cheme.cmu.edu/dft-book/dft.html
• python enhancements of ase.calculators.vasp