Entos / packages / qcore 0.8.14

Entos Qcore is a powerful suite of electronic structure and dynamics tools, built on cutting-edge quantum embedding

  • License: Unspecified
  • Home: http://entos.ai
  • 3169 total downloads
  • Last upload: 5 months and 24 days ago

Installers

Info: This package contains files in non-standard labels.

conda install

  • linux-64  v0.8.14
  • osx-64  v0.8.14
To install this package with conda run one of the following:
conda install -c entos qcore
conda install -c entos/label/rdkit-compat qcore

Description

Entos Qcore is a powerful suite of electronic structure and dynamics tools, built on cutting-edge quantum embedding

We recommend installing using the conda-forge channel for the dependencies:

conda install qcore -c entos -c conda-forge

This version is for Academic use only. After installation, each user will be asked to read the Software License Agreement to generate a unique token:

qcore --academic-license

Once generated, Qcore can then be run:

qcore -s "xtb(structure(molecule=water))"

qcore -s "dft(structure(molecule=water) ao='Def2-SVP' xc=PBE)"

You can find the Qcore user manual here: https://www.entos.ai/qcore/documentation/


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