This release is a pre-release and may not be stable for production use.
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
Citation 
The journal article reference describing QCManyBody is:
L. A. Burns, C. D. Sherrill, B. P. Pritchard, "QCManyBody: A Flexible Implementation of the Many-Body Expansion", J. Chem. Phys. 161(15) 152501 (2024).
Demonstration
An example of the core and high-level interfaces can be found in test_examples with directions in tests/README.
Release files for qcmanybody 0.7.2rc1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| qcmanybody-0.7.2rc1.tar.gz | 986.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| qcmanybody-0.7.2rc1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 2.0 MB
Release files / qcmanybody-0.7.2rc1.tar.gz
| Download URL | qcmanybody-0.7.2rc1.tar.gz |
|---|---|
| Size | 986.4 kB |
| Tags | Source |
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Transparency logRelease files / qcmanybody-0.7.2rc1-py3-none-any.whl
| Download URL | qcmanybody-0.7.2rc1-py3-none-any.whl |
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| Size | 971.6 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
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