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pygwbse

python workflow for GW-BSE calculation

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pynhqm

Non-Hermitian Quantum Mechanics

pyoc

Python interface to OpenCalphad

pyprocar

A Python library for electronic structure pre/post-processing

pyqt_vasp_stm

pyrgf

Calculating electronic transport using recursive Green's functions in Python

python-mode

Vim python-mode. PyLint, Rope, Pydoc, breakpoints from box.

pytopomat

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

q-robot

q_kp_multiband_zb

Computes the electronic band structure of bulk ZB semiconductor with various k.p models

qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

qe-doc

Docs and examples for Quantum-Espresso

qeirreps

qsnake

Qsnake distribution

quack

QuAcK: a software for emerging quantum electronic structure methods

quadraticcubicquarticsolver

C++ porting of ACM TOMS Algorithm 954: An Accurate and Efficient Cubic and Quartic Equation Solver for Physical Applications

quantica.jl

Simulation of quantum systems on a lattice

quantum-honeycomp

Package to perform tight binding calculation in tight binding models, with a friendly user interface

quantum-monte-carlo

Quantum Monte Carlo

quantum_package

Set of quantum chemistry programs and libraries

quantum_transport

quantumlattices.jl

Julia package for the construction of quantum lattice systems.

quaternion

A brief introduction to the quaternions and its applications in 3D geometry.

read_matrices_wrapper

Python wrapper for fortran code that reads in friction matrices outputted from FHI-Aims into coolvib. Contains code from the friction mode of FHI-aims

respackdev

rgftransport

Compute electron transport using RGF method

root-finder-companion-matrix

Root finder algorithm.

runscf

Python scripts to run CASTEP on a set of input systems (via slurm) and collect convergence data.

scifortran

A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)