Origen is the ORCA Input Generator. You know what it does, right?
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Updated
Jun 28, 2017 - Python
Origen is the ORCA Input Generator. You know what it does, right?
RosettaDesign using PyRosetta
T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
symbolic collective variable definitions and automation of metadynamics
Octoplot does quick pre-defined standard analyzing and plot routines on the results of ab-initio electronic structure calculations done with Octopus.
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
A script that computationally designs a vaccine
Prase and read QUESTAAL quantum calculation's output
Materials informatics framework for ab initio data repositories
A Python module for scripting with Q-Chem
Pseudopotential converter from upf to psp8
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
Ab-initio thermodynamics and Reaction Energy Profiles
Calculate thermodynamic properties of matter using phonon gas model (PGM)
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
A library of density matrix embedding theory (DMET).
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