Metadata-Version: 2.1
Name: nomodeco
Version: 0.2.6
Summary: a python package for the determination of optimal internal coordinate systems for molecular structures
Home-page: https://github.com/KemalOenen/decomposing-vibrations
Keywords: internal coordinates,quantum chemistry
Author: KemalÖnen
Requires-Python: >=3.12.5,<3.13
Classifier: Programming Language :: Python :: 3
Requires-Dist: ase (>=3.23.0,<4.0.0)
Requires-Dist: inquirer (>=3.4.0,<4.0.0)
Requires-Dist: matplotlib (>=3.9.2,<4.0.0)
Requires-Dist: mendeleev (>=0.17.0,<0.18.0)
Requires-Dist: networkx (>=3.3,<4.0)
Requires-Dist: numpy (>=1.26.4,<2.0.0)
Requires-Dist: pandas (>=2.2.2,<3.0.0)
Requires-Dist: pubchempy (>=1.0.4,<2.0.0)
Requires-Dist: pyfiglet (>=0.8.post1,<0.9)
Requires-Dist: pymatgen (>=2024.9.17,<2025.0.0)
Requires-Dist: scipy (>=1.14.1,<2.0.0)
Requires-Dist: seaborn (>=0.13.2,<0.14.0)
Requires-Dist: setuptools (>=73.0.01,<74.0.0)
Project-URL: Repository, https://github.com/KemalOenen/decomposing-vibrations
Description-Content-Type: text/markdown

# Nomodeco.py a normal mode decomposition tool


Nomodeco.py enables the automatic determination of an optimal internal coordinate set for a given molecular structure. Using the atomic coordinates of the given molecule Nomodeco.py constructs all possible primitive internal coordinates.

## Documentation

The following links provide further information and documentation about the package

[decomposing vibrations-docs](https://kemaloenen.github.io/decomposing-vibrations/)


## How to Use:

Nomodeco can be installed using pip:

```
pip install nomodeco
```

Make sure to use a python version >=3.12.5!

For further information and a version history see:

[Nomodeco on PyPI](https://pypi.org/project/nomodeco/)

Alternatively, Nomodeco can be installed using the [github-repository](https://github.com/KemalOenen/decomposing-vibrations). In the repository a enviroment.yml file is included which can be used to create a conda enviroment with python 3.12.5 and poetry installed.

```
conda env create -f enviroment.yml
```

Then using poetry the additional packages can be installed:

```
poetry update
```

With the usage of the enviroment.yml file also pymolpro is installed which runs jobs on the local molpro installation.



## Publication for further information:
Kemal Oenen, Dennis F. Dinu, Klaus R. Liedl; Determining internal coordinate sets for optimal representation of molecular vibration. J. Chem. Phys. 7 January 2024; 160 (1): 014104. https://doi.org/10.1063/5.0180657


