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https://github.com/jageo/ir

Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP

https://github.com/jageo/ir

Science Score: 23.0%

This score indicates how likely this project is to be science-related based on various indicators:

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    CITATION.cff file
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    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 6 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Committers with academic emails
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    JOSS paper metadata
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    Scientific vocabulary similarity
    Low similarity (11.4%) to scientific vocabulary
Last synced: 6 months ago · JSON representation

Repository

Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP

Basic Info
  • Host: GitHub
  • Owner: JaGeo
  • License: bsd-3-clause
  • Language: Python
  • Default Branch: master
  • Size: 47.9 MB
Statistics
  • Stars: 29
  • Watchers: 3
  • Forks: 6
  • Open Issues: 0
  • Releases: 0
Created over 8 years ago · Last pushed over 4 years ago
Metadata Files
Readme License

README.md

License DOI Build Status

IR

This python package can calculate infrared intensities based on the dipole approximation. To do so, you need VASP and Phonopy.

What to cite

It is based on the following two publications:

  1. P. Giannozzi, S. Baroni, J. Chem. Phys., 1994, 100, 8537.

  2. D. Karhánek, T. Bučko, J. Hafner, J. Phys.: Condens. Matter., 2010, 22, 265006.

They should be cited if you use the program.

Moreover, the following should be cited: 1. A. Görne, J. George, J. van Leusen, R. Dronskowski, Inorganics, 2017, 5, 10.

  1. Janine George, & Richard Dronskowski. (2019, June 7). JaGeo/IR: IR (Version 1.0.4). Zenodo. http://doi.org/10.5281/zenodo.3241592 (Bibtex).

Of course, also VASP and Phonopy.

Intallation

This package can be installed with pip install IR-JaGeo. Alternative Installation: To use this package you need to install Phonopy correctly. Furthermore, numpy and matplotlib are required. Also, the python path should be exported correctly.

How to

  1. Perform a phonon calculation with Phonopy and VASP (finite displacements or DFPT) (More information on this procedure)
  2. Generate the FORCE_SETS or FORCE_CONSTANTS file
  3. Calculate BORN charges (More information on this procedure and the BORN file)
  4. Installation of the package/Download this repository, export the Python path correctly
  5. Copy an example script, adapt the names of the files and the supercell size (the one you used for the phonon calculation!)
  6. Run the script

Todo

  1. Other functionalities
  2. Include tests

Information about the Author

  • J. George (Université catholique de Louvain, before: RWTH Aachen University)
  • PI during the development of the code: R. Dronskowski, RWTH Aachen University

Owner

  • Name: J. George
  • Login: JaGeo
  • Kind: user
  • Location: Berlin, Germany
  • Company: Federal Institute for Materials Research and Testing

(Computational) Chemist. Junior Group Leader at BAM and at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen.

GitHub Events

Total
  • Watch event: 3
  • Fork event: 1
Last Year
  • Watch event: 3
  • Fork event: 1

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 101
  • Total Committers: 3
  • Avg Commits per committer: 33.667
  • Development Distribution Score (DDS): 0.446
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
J. George J****o@u****m 56
JaGeo j****n@g****m 44
jgeorge j****e@s****e 1
Committer Domains (Top 20 + Academic)
sv2217.zit.bam.de: 1

Issues and Pull Requests

Last synced: 8 months ago

All Time
  • Total issues: 0
  • Total pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Total issue authors: 0
  • Total pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
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Packages

  • Total packages: 1
  • Total downloads:
    • pypi 9 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 1
  • Total maintainers: 1
pypi.org: ir-jageo

Package to calculate infrared ntensities with the dipole approximation

  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 9 Last month
Rankings
Dependent packages count: 10.1%
Stargazers count: 12.9%
Forks count: 15.4%
Dependent repos count: 21.6%
Average: 24.1%
Downloads: 60.5%
Maintainers (1)
JaGeo
Last synced: 7 months ago

Dependencies

requirements.txt pypi
  • phonopy *
setup.py pypi
  • phonopy >=2.1.1