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aiida
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A plugin to AiiDA for running simulations with VASP
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Jan 22, 2021 - Python
broeder-j
commented
Jul 19, 2018
There is now an atom with the name X and charge 0 in the aiida.common.constants, use this for empty spheres.
As far as I see it the plugin does not have to be adapted, but the manipulations of structures and ggf the preparation of structures in notebooks.
Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw.de) implanting DFT methods
plugin
workflow
dft
hpc
physics
max
scientific-computing
aiida
high-throughput
workflows
electronic-structure
fleur
ias
exascale-computing
aiida-fleur
all-electron
pgi
forschungszentrum-juelich
max-repo
py-fleur
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Jan 22, 2021 - Python
Phonon for AiiDA
plugin
vasp
phonon
lammps
aiida
phonon-calculation
gruneisen-parameters
quasi-harmonic-approximation
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Updated
Jan 20, 2021 - Python
Plugin to use Spirit in AIIDA
plugin
simulation
hpc
physics
scientific-computing
scientific
aiida
physics-simulation
spin-dynamics
forschungszentrum-juelich
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Updated
Mar 31, 2017 - Python
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
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Updated
Dec 14, 2020 - Python
AiiDA package for the SPEX code (www.flapw.de). Contains calculation plugins and workflows
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Updated
Nov 9, 2018 - Python
Ansible Role — AiiDA
ansible
workflow
database
ansible-role
role
aiida
materials-science
computational-science
condensed-matter
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Updated
Jul 28, 2018
Materials Simulation Environment
materials
dft
simulation
vasp
aiida
quantum-espresso
fleur
ase
aiida-fleur
aiida-kkr
spex
pymatgen
aiida-spex
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Updated
Jul 7, 2020 - JavaScript
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
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Jan 21, 2021 - Python
python interface to manage data requests from an external program, and calling aiida's functionalities
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Jan 24, 2020 - Python
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
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Dec 14, 2020 - Python
AiiDA workchains for (water) adsorption isotherms
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Sep 12, 2019 - Python
Collection of AiiDA WorkChains for Material Discovery Studies
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Updated
May 21, 2020 - Python
This repository contains different tutorials for various juDFT codes
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Updated
Jan 20, 2021 - Jupyter Notebook
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I'd like to discuss two small changes to the API of the
ListandDictclasses:Initialization
Is your feature request related to a problem? Please describe
When initializing a
ListorDictnode, you have to passdictorlistas a keyword argument:If you try to instead just pass the list as a positional argument, you are