nomodeco
A Decomposition scheme for the force constants and frequencies of molecular vibrations, which can be used to quantify the vibrational problem for larger systems.
Science Score: 57.0%
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Low similarity (9.2%) to scientific vocabulary
Repository
A Decomposition scheme for the force constants and frequencies of molecular vibrations, which can be used to quantify the vibrational problem for larger systems.
Basic Info
- Host: GitHub
- Owner: KemalOenen
- License: mit
- Language: Python
- Default Branch: main
- Size: 131 MB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
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
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:
Alternatively, Nomodeco can be installed using the github-repository. 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
Owner
- Name: Kemal Önen
- Login: KemalOenen
- Kind: user
- Repositories: 1
- Profile: https://github.com/KemalOenen
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this software, please cite it as below." authors: - family-names: "Oenen" given-names: "Kemal" - family-names: "Dinu" given-names: "Dennis F." - family-names: "Liedl" given-names: "Klaus R." title: "Nomodeco toolkit" version: 0.9.0 date-released: 2023-03-10 url: "https://github.com/KemalOenen/decomposing-vibrations"
GitHub Events
Total
- Watch event: 1
Last Year
- Watch event: 1
Packages
- Total packages: 1
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Total downloads:
- pypi 24 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 6
- Total maintainers: 1
pypi.org: nomodeco
a python package for the determination of optimal internal coordinate systems for molecular structures
- Homepage: https://github.com/KemalOenen/decomposing-vibrations
- Documentation: https://nomodeco.readthedocs.io/
- License: mit
-
Latest release: 0.2.6
published over 1 year ago
Rankings
Maintainers (1)
Dependencies
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