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Description:
qcmanybody 0.3.0
QCManyBody
QCManyBody is a python package for running quantum chemistry many-body expansions and interaction calculations in a
package-independent way.
Installation
QCManyBody is available from PyPI and from
conda-forge.
# Installation from PyPI
pip install qcmanybody
# Installation from conda-forge
conda install -c conda-forge qcmanybody
To install the latest development version directly from
GitHub, you can use the following command:
pip install git+https://github.com/MolSSI/QCManyBody.git
Documentation
Full documentation is available at https://molssi.github.io/QCManyBody/
Authors
Asem Alenaizan, @alenaizan, original Psi4 implementations of vmfc Hessians, multi-level, and embedded point charges
Lori A. Burns, @loriab, ManyBody QCSchema and high-level interface
Benjamin P. Pritchard, @bennybp, core interface and QCArchive integration
Daniel G. A. Smith, @dgasmith, original Psi4 implementations of nocp, cp, and vmfc single-level e/g/H and distributed driver integration
Demonstration
An example of the core and high-level interfaces can be found in test_examples with
directions in tests/README.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Customer Reviews
There are no reviews.
