Octoplot does quick pre-defined standard analyzing and plot routines on the results of ab-initio electronic structure calculations done with Octopus.
-
Updated
Sep 6, 2021 - Python
Octoplot does quick pre-defined standard analyzing and plot routines on the results of ab-initio electronic structure calculations done with Octopus.
The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.
Prase and read QUESTAAL quantum calculation's output
symbolic collective variable definitions and automation of metadynamics
Ab-initio thermodynamics and Reaction Energy Profiles
Origen is the ORCA Input Generator. You know what it does, right?
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine
Identify electronic allostery in ab-initio molecular dynamics simulations.
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
Extract patterns from ab-initio molecular dynamics simulations using machine learning.
Pseudopotential converter from upf to psp8
Calculate thermodynamic properties of matter using phonon gas model (PGM)
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
A Python module for scripting with Q-Chem
Semiemperical quasiharmonic thermal elasticity
Add a description, image, and links to the ab-initio topic page so that developers can more easily learn about it.
To associate your repository with the ab-initio topic, visit your repo's landing page and select "manage topics."