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Search results for quantum espresso
quantum-espresso
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33 search results found
Q E
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524
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
Atomsk
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165
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Espresso
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77
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Bandup
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68
BandUP: Band Unfolding code for Plane-wave based calculations
Pwtools
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53
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
Aiida Quantumespresso
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52
The official AiiDA plugin for Quantum ESPRESSO
Thermo_pw
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47
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Qe Gpu
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45
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Xconfigure
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44
High-Performance configuration patterns and recipes.
Dfttoolbox
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33
A toolbox for quickly build inputs and analyze results of DFT codes
Quantumvitas
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32
Quantum Visualization Interacting Toolkit for Ab-initio Simulations
Qe Gipaw
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28
QE-GIPAW for Quantum-Espresso (official repository)
Elphmod
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25
Python modules for electron–phonon models
Oncvpsp
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21
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Vipster
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21
Visualization and editing of periodic molecular structure files.
Express.jl
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21
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
Qe Ssp
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20
This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.
Tilde
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19
Materials informatics framework for ab initio data repositories
Ce Tddft
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18
Real-time TDDFT for Quantum-Espresso
Pbcpy
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16
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
Quantumespressobase.jl
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13
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
Qe Demystify
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12
Demystify the undocumented Quantum ESPRESSO input/output
Bicrystal
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11
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
Dftfit
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11
Interatomic potential creating using DFT training data.
Koopmans
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11
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
Xespresso
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10
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
Aiidalab Qe
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9
AiiDAlab App for Quantum ESPRESSO
Opendft
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9
Open source graphical interface to various DFT/Quantum chemistry codes
Qeraman
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8
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
Elphonpy
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7
Python Interface for Quantum Espresso and EPW codes.
Quantum Espresso Dop
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6
Calculation of properties of metals, Silicon and Graphenes, using density function theory in Quantum Espresso
Qe Docset
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5
Dash docset generator for Quantum ESPRESSO.
Vasprocar Python Tools For Dft Calculations
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5
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml) or QE output files (scf.in, scf.out, nscf.in, nscf.out, bands.in, bands.out, projwfc.in, projwfc.out, "filband", "filproj".projwfc_up and "filpdos".pdos_atm#_wfc).
Related Searches
Python Quantum Espresso (21)
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1-33 of 33 search results
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