Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
GitHub topics: abinitio-simulations
MineralsCloud/AbInitioSoftwareBase.jl
Provides a common API that shared by some ab initio software
Language: Julia - Size: 1020 KB - Last synced: 5 days ago - Pushed: 6 days ago - Stars: 2 - Forks: 1
MineralsCloud/QuantumESPRESSO.jl
This package could handle the interaction with Quantum ESPRESSO software
Language: Julia - Size: 926 KB - Last synced: 5 days ago - Pushed: 6 days ago - Stars: 1 - Forks: 0
MineralsCloud/Express.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
Language: Julia - Size: 5.67 MB - Last synced: 6 days ago - Pushed: 6 days ago - Stars: 23 - Forks: 1
ftherrien/VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
Language: Python - Size: 46.9 KB - Last synced: 26 days ago - Pushed: about 1 year ago - Stars: 45 - Forks: 7
ezpzbz/aiida-orca
AiiDA Plugin for ORCA
Language: Python - Size: 2.07 MB - Last synced: 9 days ago - Pushed: about 1 year ago - Stars: 7 - Forks: 3
piti-diablotin/qAgate
Qt interface for agate: https://github.com/piti-diablotin/agate
Language: C++ - Size: 1.29 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 6 - Forks: 7
NellieAT/CompChemThesis
Clean yet flexible MSc thesis template (developed in LaTeX via Sublime Text 3) intended for computational chemists
Size: 227 KB - Last synced: 5 months ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 309 KB - Last synced: about 2 months ago - Pushed: 4 months ago - Stars: 10 - Forks: 1
Bhattacharya-Lab/DConStruct
Hybridized distance- and contact-based hierarchical protein folding
Language: Python - Size: 371 KB - Last synced: 7 months ago - Pushed: about 3 years ago - Stars: 2 - Forks: 0
juferafo/w2k_w90_py
WIEN2k and Wannier90 Python Package
Language: Python - Size: 15.5 MB - Last synced: 7 months ago - Pushed: almost 5 years ago - Stars: 0 - Forks: 0
spindynamics/TBKOSTER
Tight-Binding Kernel of Objets for SpinTronics Enhanced Research
Language: Fortran - Size: 17 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 4 - Forks: 5
pawelgoj/pyMayCoor
Software for processing Mayer bond orders.
Language: Python - Size: 11.3 MB - Last synced: 21 days ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0
sufyanshk/scripts
VASP structure relaxations bash and gnuplot scripts.
Language: Shell - Size: 43.9 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 5 - Forks: 2
pthibaud/docker-DFT
Docker image for DFT and MD codes
Language: Dockerfile - Size: 53.7 KB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 0
gabriele16/osmotic_transport_scaling_laws
Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations
Language: Jupyter Notebook - Size: 277 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0
rohkeaID/elk-w90-improved
An interface for ELK-Wannier90 calculations
Language: Fortran - Size: 7.03 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 13 - Forks: 7
rashidrafeek/Quantum-ESPRESSO-scripts
Python scripts to postprocess Quantum Espresso calclations.
Language: Python - Size: 26.4 KB - Last synced: about 1 year ago - Pushed: about 4 years ago - Stars: 10 - Forks: 4
SotaYoshida/BCGP_ECI
BCGP_ECI(Bayesian Constrained Gaussian Proocess model for Extrapolations in CI methods)
Language: Julia - Size: 130 KB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 4 - Forks: 0
