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66 repositories

.github
Public
Smarty
•
MIT License
•0•0•0•0•Updated Sep 13, 2025Sep 13, 2025
QuantumESPRESSOParser.jl
Public
Parses the input/output files of Quantum ESPRESSO to extract data
parser julia reader quantum-espresso regular-expressions julia-package
Julia
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MIT License
•0•2•1•0•Updated Sep 3, 2025Sep 3, 2025
CrystallographyBase.jl
Public
This package contains some basic functionalities of Crystallography.jl
julia crystallography scientific-computing crystal-structure materials-science julia-package
Julia
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MIT License
•0•3•0•1•Updated Aug 12, 2025Aug 12, 2025
SimpleWorkflowRecipes.jl
Public
Julia
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MIT License
•0•0•0•1•Updated Aug 12, 2025Aug 12, 2025
SimpleWorkflows.jl
Public
A simple workflow engine powered by Julia
workflow graph workflow-engine provenance julia-package
Julia
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MIT License
•0•7•0•2•Updated Aug 12, 2025Aug 12, 2025
EasyJobs.jl
Public
Create any job from Julia functions
workflow job job-scheduler julia-language jobs julia-package
Julia
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MIT License
•0•6•0•2•Updated Aug 12, 2025Aug 12, 2025
MillerIndices.jl
Public
A notation system in crystallography for lattice planes in crystal (Bravais) lattices
julia crystallography materials-science julia-package condensed-matter-physics bravais-lattice
Julia
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MIT License
•0•4•0•1•Updated Aug 12, 2025Aug 12, 2025
QuantumESPRESSOBase.jl
Public
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
physics materials-science quantum-espresso julia-package ab-initio-simulations
Julia
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MIT License
•0•14•0•2•Updated Aug 11, 2025Aug 11, 2025
CifAPI.jl
Public
Julia
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MIT License
•0•0•0•1•Updated Aug 11, 2025Aug 11, 2025
qha
Public
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
python3 scientific-computing phonon thermodynamic-properties ab-initio quasi-harmonic-approximation
Python
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GNU General Public License v3.0
•15•30•7•0•Updated Jul 11, 2025Jul 11, 2025
Express.jl
Public
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
physics geophysics materials-science quantum-espresso workflows julia-package abinitio-simulations
Julia
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GNU General Public License v3.0
•1•29•0•0•Updated Jan 3, 2025Jan 3, 2025
QuantumESPRESSOExpress.jl
Public
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
plugin solid-state-physics materials-science ab-initio quantum-espresso workflows julia-package
Julia
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MIT License
•0•0•0•1•Updated Dec 20, 2024Dec 20, 2024
EquationOfStateRecipes.jl
Public
Plotting recipes for equations of state
julia equation-of-state plotting solid-state-physics julia-package
Julia
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MIT License
•0•1•0•1•Updated Nov 18, 2024Nov 18, 2024
QuantumESPRESSOCommands.jl
Public
A Julia wrapper of Quantum ESPRESSO commands with configurations
command-line-tool quantum-espresso julia-package
Julia
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MIT License
•1•4•1•1•Updated Nov 18, 2024Nov 18, 2024
QuantumESPRESSO.jl
Public
This package could handle the interaction with Quantum ESPRESSO software
materials-science quantum-espresso julia-package wrapper-library abinitio-simulations condensed-matter-physics
Julia
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MIT License
•0•2•0•1•Updated Nov 17, 2024Nov 17, 2024
AbInitioSoftwareBase.jl
Public
Provides a common API that shared by some ab initio software
commands julia-package abinitio-simulations
Julia
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MIT License
•1•2•0•3•Updated Nov 15, 2024Nov 15, 2024
ExpressCommands.jl
Public
The command-line interface of Express.jl
cli command-line-tool quantum-espresso workflows julia-package ab-initio-simulations
Julia
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MIT License
•0•0•0•1•Updated Nov 15, 2024Nov 15, 2024
EquationsOfStateOfSolids.jl
Public
A Julia package for fitting the equation of state of solids, and more
equation-of-state solid-state-physics julia-package solids thermodynamic-properties solve strains fitting-curve
Julia
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MIT License
•0•14•0•1•Updated Nov 14, 2024Nov 14, 2024
LinearElasticity.jl
Public
Calculate linear elasticity for some crystals
physics elasticity crystallography scientific-computing mechanical-engineering materials-science julia-package linear-elasticity
Julia
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MIT License
•1•2•0•0•Updated Nov 14, 2024Nov 14, 2024
QuasiHarmonicApprox.jl
Public
A Julia version of https://github.com/MineralsCloud/qha (in progress)
scientific-computing phonon ab-initio julia-package thermodynamic-properties quasi-harmonic-approximation
Julia
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GNU General Public License v3.0
•0•0•1•1•Updated May 6, 2024May 6, 2024
LinearElasticityBase.jl
Public
Implements the basic functionalities of LinearElasticity.jl
julia-language elasticity scientific-computing materials-science julia-package linear-elasticity phsyics
Julia
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MIT License
•0•0•0•1•Updated May 6, 2024May 6, 2024
UnifiedPseudopotentialFormat.jl
Public
Julia
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MIT License
•0•0•0•1•Updated May 6, 2024May 6, 2024
QuantumESPRESSOFormatter.jl
Public
Format Quantum ESPRESSO input files
formatter quantum-espresso julia-package
Julia
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MIT License
•0•1•0•1•Updated May 6, 2024May 6, 2024
QuantumESPRESSORecipes.jl
Public
Julia
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MIT License
•0•0•0•1•Updated May 6, 2024May 6, 2024
PyQHACompat.jl
Public
Julia
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MIT License
•0•0•0•0•Updated Apr 30, 2024Apr 30, 2024
geothermpy
Public
A Python package that can calculate the isentropic geotherm from thermodynamic properties
python3 geophysics numerical-calculations scientific-computing
Python
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MIT License
•2•1•0•0•Updated Apr 24, 2024Apr 24, 2024
cij
Public
Semiemperical quasiharmonic thermal elasticity
python elasticity scientific-computing phonon scientific solid-state-physics ab-initio high-pressure
Python
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GNU General Public License v3.0
•5•20•0•1•Updated Apr 19, 2024Apr 19, 2024
elastic-stability-conditions
Public
A Python package that can verify the necessary and sufficient elastic stability conditions in various crystal systems
physics python3 elasticity scientific-computing materials-science
Python
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MIT License
•1•8•0•0•Updated Jan 31, 2024Jan 31, 2024
qe-demystify
Public
Demystify the undocumented Quantum ESPRESSO input/output
documentation tutorial quantum-espresso computational-science
MIT License
•2•12•0•0•Updated Jan 28, 2024Jan 28, 2024
EasyJobRecipes.jl
Public
Julia
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MIT License
•0•0•0•0•Updated Jan 21, 2024Jan 21, 2024