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Search results for python quantum espresso
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quantum-espresso
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17 search results found
Bandup
⭐
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
Dfttoolbox
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33
A toolbox for quickly build inputs and analyze results of DFT codes
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.
Tilde
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19
Materials informatics framework for ab initio data repositories
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
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
Bicrystal
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11
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
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
Elphonpy
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7
Python Interface for Quantum Espresso and EPW codes.
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).
Qe Docset
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5
Dash docset generator for Quantum ESPRESSO.
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