PFAPACK

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Library for calculating Pfaffian (square root of determinant), which is defined for skew-symmetric matrices. Algorithms are implemented in several languages (Fortran, Python, Matlab, Mathematica) and users can choose favorite one. Interfaces for C are also provided.

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PySCF

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.

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PHASE

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

An electronic structure calculation program based on the density functional theory and the pseudo potential scheme with a plane wave basis set. This is a powerful tool to predict the physical properties of unknown materials and to simulate experimental results such as STM and EELS. This also enables users to perform long time molecular dynamics simulations and to analyze chemical reaction processes. This program is available on a wide variety of computers from single-core PCs to massive parallel computers like K computer. The whole source code is open to public.

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PyTorch

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

An interface package to use Torch (the open-source numerical library for machine learning) from Python. Users can easily implement deep learning based on neural networks, and can use various state-of-the-art methods. This package supports GPGPU parallel computation, and realises high-speed operation. A front-end interface for C++ is also prepared.

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