VibrationalAnalysis
Vibrational analysis on PQ output.
Science Score: 67.0%
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✓CITATION.cff file
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✓DOI references
Found 6 DOI reference(s) in README -
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Low similarity (10.7%) to scientific vocabulary
Keywords
Repository
Vibrational analysis on PQ output.
Basic Info
- Host: GitHub
- Owner: MolarVerse
- License: mit
- Language: Julia
- Default Branch: main
- Homepage: https://molarverse.github.io/VibrationalAnalysis.jl/
- Size: 614 KB
Statistics
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 1
- Releases: 13
Topics
Metadata Files
README.md
VibrationalAnalysis.jl
This package provides tools to perform vibrational analysis of molecules. It is based on the output of QMCFC and PQ molecular dynamics codes developed at the University of Innsbruck.
Installation
To install the package, run the following command in the Julia REPL:
julia-repl
julia> ]
pkg> add VibrationalAnalysis
Intallation of the CLI
If you want to use the command line interface, you can install it by running the following command:
julia-repl
julia> using VibrationalAnalysis
julia> VibrationalAnalysis.comonicon_install()
Make sure you have ~/.julia/bin in your PATH.
Usage
julia-repl
shell> vibrationalanalysis -h
Acknowledgements
This package was developed as part of the MolarVerse organization. Significant contributions were made by: - Josef M. Gallmetzer @galjos - Jakob Gamper @97gamjak - Thomas S. Hofer
Citation
If you use this package in your research, please cite it using the following DOI: 10.5281/zenodo.10829271
Owner
- Name: In-Silico Chemistry Solutions - ICS
- Login: MolarVerse
- Kind: organization
- Repositories: 1
- Profile: https://github.com/MolarVerse
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this software, please cite it as below." authors: - affiliation: "Universität Innsbruck" family-names: Gallmetzer given-names: Josef Maria orcid: 0000-0002-4185-7831 - affiliation: "Universität Innsbruck" family-names: Gamper given-names: Jakob orcid: 0000-0003-1136-2536 date-released: '2024-03-18' doi: 10.5281/zenodo.10829271 license: - mit title: VibrationalAnalysis.jl type: software version: 0.1.5 url: https://github.com/MolarVerse/VibrationalAnalysis.jl
GitHub Events
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Packages
- Total packages: 1
- Total downloads: unknown
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 12
juliahub.com: VibrationalAnalysis
Vibrational analysis on PQ output.
- Homepage: https://molarverse.github.io/VibrationalAnalysis.jl/
- Documentation: https://docs.juliahub.com/General/VibrationalAnalysis/stable/
- License: MIT
-
Latest release: 0.3.1
published almost 2 years ago
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