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qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculationsExpress.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science communityQuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.EquationsOfStateOfSolids.jl
A Julia package for fitting the equation of state of solids, and morephq
phq: a Fortran code to compute phonon quasiparticle properties and dispersionsqe-demystify
Demystify the undocumented Quantum ESPRESSO input/outputpgm
Calculate thermodynamic properties of matter using phonon gas model (PGM)elastic-stability-conditions
A Python package that can verify the necessary and sufficient elastic stability conditions in various crystal systemsphdg
Thermo phase diagrams with ease.EasyJobs.jl
Create any job from Julia functionsSimpleWorkflows.jl
A simple workflow engine powered by JuliaEPAW
A code for evolutionary optimization of PAW datasets especially for high-pressure applicationsCrystallographyBase.jl
This package contains some basic functionalities of Crystallography.jlMillerIndices.jl
A notation system in crystallography for lattice planes in crystal (Bravais) latticesCrystallography.jl
Provides some crystallography operationsWorkshopFall2022
This repository contains the setup files/resources for the workshop held by our group in Columbia Global Center, Nairobi, and Technical University of Kenya in 2022.QuantumESPRESSOCommands.jl
A Julia wrapper of Quantum ESPRESSO commands with configurationsLinearElasticity.jl
Calculate linear elasticity for some crystalsAbInitioSoftwareBase.jl
Provides a common API that shared by some ab initio softwarePseudopotentials.jl
A Julia package that provides operations of a database with pseudopotential datasetsPyQHA.jl
A Julia-Python interface of https://github.com/MineralsCloud/qhaEquationOfStateRecipes.jl
Plotting recipes for equations of stateEquationsOfState.jl
A Julia package for fitting the equations of stateUnifiedPseudopotentialFormat.jl
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jlguide
ExpressBase.jl
This package defines some basic types and functions used by the Express.jl package.ExpressCommands.jl
The command-line interface of Express.jlQuantumESPRESSO.jl
This package could handle the interaction with Quantum ESPRESSO softwareQuantumESPRESSOParser.jl
Parses the input/output files of Quantum ESPRESSO to extract dataQuantumESPRESSOFormatter.jl
Format Quantum ESPRESSO input filesCrystallographyCore.jl
This package contains some core functionalities of Crystallography.jlgeothermpy
A Python package that can calculate the isentropic geotherm from thermodynamic propertiesLove Open Source and this site? Check out how you can help us