pdielec
PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra
Science Score: 49.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
○CITATION.cff file
-
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 1 DOI reference(s) in README -
○Academic publication links
-
✓Committers with academic emails
3 of 5 committers (60.0%) from academic institutions -
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (8.8%) to scientific vocabulary
Repository
PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra
Basic Info
- Host: GitHub
- Owner: JohnKendrick
- License: mit
- Language: Python
- Default Branch: master
- Homepage: http://johnkendrick.github.io/PDielec/
- Size: 958 MB
Statistics
- Stars: 13
- Watchers: 3
- Forks: 5
- Open Issues: 1
- Releases: 28
Metadata Files
README.md
The PDielec Package
Authors: John Kendrick and Andrew Burnett
The Python package, PDielec calculates the infrared absorption characteristics of a crystalline material supported in a non absorbing medium by post processesing the output of solid state quantum mechanical and molecular mechanical calculations of the phonons or dielectric response of the crystalline material. The package calculates the internal electric field arising from different particle morphologies and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field. The theory of the approach has been published. Any use of the package should cite; PDielec: The calculation of infrared and terahertz absorption for powdered crystals John Kendrick and Andrew D. Burnett Journal of Computational Chemistry 2016, vol 27, 1491-1504 DOI: 10.1002/jcc.24344
Introduction
The molecular and solid state quantum mechanical calculations of response properties such as the frequencies and intensities of infrared (IR) and terahertz (THz) radiation absorption has become generally available in many molecular and solid state computer programs. A common approach is to assume the harmonic approximation and calculate the mass weighted force constant matrix (for molecules) or the dynamical matrix at the gamma point (for periodic solids). Diagonalisation of the matrix gives the frequencies for absorption and the normal modes (molecules) or phonon displacements (periodic solids). The calculation of the absorption intensity for each mode requires the calculation of the change in dipole moment caused by the displacement of the atoms for that mode. For solids where there is a large separation of charge, there can be a large coupling between a phonon mode and the internal field within a particle resulting from its morphology. The PDielec program is written in Python and post processes the output of solid state quantum mechanical (QM) and molecular mechanics (MM) based codes such as VASP, CASTEP, CRYSTAL14, Abinit, QuantumEspresso, Phonopy and GULP to predict the infrared absorption of crystalline insulator materials whose crystal size is small compared with the wavelength of the absorbing radiation. The package is suited for the calculation of the complex, frequency dependent permittivity and its associated absorption of infrared radiation for a finely ground crystalline material dispersed in a low loss dielectric medium such KBr or PTFE. A particular feature of the program is its ability to take into account the constant permittivity of the supporting medium and the particle shape through an effective medium theory. Calculation of ATR spectra has been included in v5.0. More details as to the theory are available here; https://johnkendrick.github.io/PDielec/
Installation
Full documentation of the program and its installation is available here; https://johnkendrick.github.io/PDielec/
Owner
- Name: John Kendrick
- Login: JohnKendrick
- Kind: user
- Repositories: 3
- Profile: https://github.com/JohnKendrick
GitHub Events
Total
- Release event: 1
- Watch event: 1
- Push event: 30
- Create event: 1
Last Year
- Release event: 1
- Watch event: 1
- Push event: 30
- Create event: 1
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| John Kendrick | j****n@k****k | 916 |
| John Kendrick | p****c@k****k | 7 |
| ADBurnett | A****t@l****k | 3 |
| ADBurnett | M****E@e****t@l****k | 1 |
| ADBurnett | a****t@l****k | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 8 months ago
All Time
- Total issues: 4
- Total pull requests: 4
- Average time to close issues: 6 months
- Average time to close pull requests: 1 minute
- Total issue authors: 4
- Total pull request authors: 2
- Average comments per issue: 1.25
- Average comments per pull request: 0.0
- Merged pull requests: 4
- 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
Top Authors
Issue Authors
- ashleyshieldschem (1)
- blackxuanjian (1)
- ADBurnett (1)
Pull Request Authors
- JohnKendrick (5)
- ADBurnett (2)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
-
Total downloads:
- pypi 32 last-month
-
Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 1
(may contain duplicates) - Total versions: 31
- Total maintainers: 2
pypi.org: pdielec
PDielec package for the calculation of THz and infrared spectra for powders and single crystals
- Homepage: https://johnkendrick.github.io/PDielec
- Documentation: https://johnkendrick.github.io/PDielec
- License: The MIT License (MIT) Copyright (c) 2024 John Kendrick and Andrew Burnett Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
-
Latest release: 9.0.1
published 9 months ago
Rankings
Maintainers (2)
conda-forge.org: pdielec
- Homepage: https://github.com/JohnKendrick/PDielec
- License: MIT
-
Latest release: 7.1.2
published about 4 years ago
Rankings
Dependencies
- cloud_sptheme *
- furo *
- ghp-import *
- sphinx *
- sphinx-autoapi *
- sphinxcontrib.bibtex *
- PyOpenGL *
- PyQt6 *
- PyYAML *
- QtPy *
- XlsxWriter *
- dill *
- imageio *
- imageio-ffmpeg *
- matplotlib *
- numpy *
- openpyxl *
- psutil *
- scikit_learn *
- scipy *
- setuptools *
- spglib *
- termcolor *
- PyOpenGL *
- PyYaml *
- QtPy *
- dill *
- imageio *
- imageio-ffmpeg *
- matplotlib *
- numpy *
- openpyxl *
- pip *
- psutil *
- pyqt6 *
- scikit_learn *
- scipy *
- setuptools *
- spglib *
- termcolor *
- xlsxwriter *