Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by MineralsCloud
A curated list of projects in awesome lists by MineralsCloud .
https://github.com/mineralscloud/qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
ab-initio phonon python3 quasi-harmonic-approximation scientific-computing thermodynamic-properties
Last synced: 03 Dec 2024
https://github.com/mineralscloud/express.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
abinitio-simulations geophysics julia-package materials-science physics quantum-espresso workflows
Last synced: 29 Nov 2024
https://github.com/mineralscloud/cij
Semiemperical quasiharmonic thermal elasticity
ab-initio elasticity high-pressure phonon python scientific scientific-computing solid-state-physics
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quantumespressobase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
ab-initio-simulations julia-package materials-science physics quantum-espresso
Last synced: 29 Nov 2024
https://github.com/MineralsCloud/QuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
ab-initio-simulations julia-package materials-science physics quantum-espresso
Last synced: 20 Nov 2024
https://github.com/mineralscloud/equationsofstateofsolids.jl
A Julia package for fitting the equation of state of solids, and more
equation-of-state fitting-curve julia-package solid-state-physics solids solve strains thermodynamic-properties
Last synced: 29 Nov 2024
https://github.com/mineralscloud/pgm
Calculate thermodynamic properties of matter using phonon gas model (PGM)
ab-initio anharmonicity python scientific-computing solid-state-physics
Last synced: 29 Nov 2024
https://github.com/mineralscloud/qe-demystify
Demystify the undocumented Quantum ESPRESSO input/output
computational-science documentation quantum-espresso tutorial
Last synced: 29 Nov 2024
https://github.com/mineralscloud/phq
phq: a Fortran code to compute phonon quasiparticle properties and dispersions
anharmonic-phonon-dispersion first-principles-molecular-dynamics fortran lattice-dynamics phonon-quasiparticle velocity-autocorrelation-function
Last synced: 29 Nov 2024
https://github.com/mineralscloud/elastic-stability-conditions
A Python package that can verify the necessary and sufficient elastic stability conditions in various crystal systems
elasticity materials-science physics python3 scientific-computing
Last synced: 03 Dec 2024
https://github.com/mineralscloud/simpleworkflows.jl
A simple workflow engine powered by Julia
graph julia-package provenance workflow workflow-engine
Last synced: 29 Nov 2024
https://github.com/mineralscloud/easyjobs.jl
Create any job from Julia functions
job job-scheduler jobs julia-language julia-package workflow
Last synced: 08 Nov 2024
https://github.com/mineralscloud/epaw
A code for evolutionary optimization of PAW datasets especially for high-pressure applications
density-functional-theory fortran materials-science paw-datasets python quantum-espresso scientific-computing
Last synced: 29 Nov 2024
https://github.com/mineralscloud/phdg
Thermo phase diagrams with ease.
phase-diagram scientific-computations thermodynamics
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quantumespressocommands.jl
A Julia wrapper of Quantum ESPRESSO commands with configurations
command-line-tool julia-package quantum-espresso
Last synced: 29 Nov 2024
https://github.com/mineralscloud/millerindices.jl
A notation system in crystallography for lattice planes in crystal (Bravais) lattices
bravais-lattice condensed-matter-physics crystallography julia julia-package materials-science
Last synced: 29 Nov 2024
https://github.com/mineralscloud/crystallographybase.jl
This package contains some basic functionalities of Crystallography.jl
crystal-structure crystallography julia julia-package materials-science scientific-computing
Last synced: 29 Nov 2024
https://github.com/mineralscloud/crystallography.jl
Provides some crystallography operations
crystallography julia-package materials-science scientific-calculator
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quantumespresso.jl
This package could handle the interaction with Quantum ESPRESSO software
abinitio-simulations condensed-matter-physics julia-package materials-science quantum-espresso wrapper-library
Last synced: 29 Nov 2024
https://github.com/mineralscloud/abinitiosoftwarebase.jl
Provides a common API that shared by some ab initio software
abinitio-simulations commands julia-package
Last synced: 29 Nov 2024
https://github.com/mineralscloud/workshopfall2022
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.
tutorial workshop workshop-materials
Last synced: 29 Nov 2024
https://github.com/mineralscloud/linearelasticity.jl
Calculate linear elasticity for some crystals
crystallography elasticity julia-package linear-elasticity materials-science mechanical-engineering physics scientific-computing
Last synced: 29 Nov 2024
https://github.com/mineralscloud/crystallographycore.jl
This package contains some core functionalities of Crystallography.jl
condensed-matter-physics crystallography julia julia-package materials-science
Last synced: 29 Nov 2024
https://github.com/mineralscloud/equationsofstate.jl
A Julia package for fitting the equations of state
equation-of-state fitting julia-package scientific-computing
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quantumespressoparser.jl
Parses the input/output files of Quantum ESPRESSO to extract data
julia julia-package parser quantum-espresso reader regular-expressions
Last synced: 29 Nov 2024
https://github.com/mineralscloud/pseudopotentials.jl
A Julia package that provides operations of a database with pseudopotential datasets
ab-initio-simulations database julia-package pseudopotentials quantum-espresso
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quantumespressoformatter.jl
Format Quantum ESPRESSO input files
formatter julia-package quantum-espresso
Last synced: 29 Nov 2024
https://github.com/mineralscloud/equationofstaterecipes.jl
Plotting recipes for equations of state
equation-of-state julia julia-package plotting solid-state-physics
Last synced: 29 Nov 2024
https://github.com/mineralscloud/geothermpy
A Python package that can calculate the isentropic geotherm from thermodynamic properties
geophysics numerical-calculations python3 scientific-computing
Last synced: 29 Nov 2024
https://github.com/mineralscloud/pyqha.jl
A Julia-Python interface of https://github.com/MineralsCloud/qha
ffi ffi-wrapper first-principles-calculations julia-package materials-science python quasi-harmonic-approximation solid-state-physics
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quantumespressoexpress.jl
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
ab-initio julia-package materials-science plugin quantum-espresso solid-state-physics workflows
Last synced: 29 Nov 2024
https://github.com/mineralscloud/expresscommands.jl
The command-line interface of Express.jl
ab-initio-simulations cli command-line-tool julia-package quantum-espresso workflows
Last synced: 29 Nov 2024
https://github.com/mineralscloud/geotherm.jl
A Julia package that can calculate the isentropic geotherm from thermodynamic properties
geophysics julia-package numerical-calculations scientific-computing
Last synced: 29 Nov 2024
https://github.com/mineralscloud/quasiharmonicapprox.jl
A Julia version of https://github.com/MineralsCloud/qha (in progress)
ab-initio julia-package phonon quasi-harmonic-approximation scientific-computing thermodynamic-properties
Last synced: 29 Nov 2024
https://github.com/mineralscloud/delta-alooh-data-2023
Raw data for manuscript "High throughput sampling of phase space with deep learning potentials: δ-AlOOH at geophysical conditions" (https://arxiv.org/abs/2309.06712).
Last synced: 29 Nov 2024
https://github.com/mineralscloud/crystallographyrecipes.jl
Plotting crystal structures and relevant data obtained from CrystallographyBase.jl and Crystallography.jl
condensed-matter-physics crystallography julia julia-package materials-science plotting
Last synced: 29 Nov 2024
https://github.com/mineralscloud/linearelasticitybase.jl
Implements the basic functionalities of LinearElasticity.jl
elasticity julia-language julia-package linear-elasticity materials-science phsyics scientific-computing
Last synced: 23 Oct 2024