masci-tools
Post-processing toolkit for electronic structure calculations
Science Score: 59.0%
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 3 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
✓Committers with academic emails
9 of 25 committers (36.0%) from academic institutions -
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (15.0%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
Post-processing toolkit for electronic structure calculations
Basic Info
- Host: GitHub
- Owner: JuDFTteam
- License: mit
- Language: Python
- Default Branch: develop
- Homepage: https://masci-tools.readthedocs.io
- Size: 115 MB
Statistics
- Stars: 17
- Watchers: 5
- Forks: 11
- Open Issues: 18
- Releases: 26
Topics
Metadata Files
README.md
masci-tools
Masci-tools (short for "materials science tools") is a post-processing toolkit for electronic structure calculations. Its well-documented Python interface simplifies I/O parsing, visualization such as bandstructure and DOS plotting, and data analysis.
Feel free to contribute.
The code is hosted on GitHub at https://github.com/JuDFTteam/masci-tools
The documentation is hosted on https://masci-tools.readthedocs.io.
Most functionality was developed for the use with the DFT codes developed at the Forschungszentrum Jülich (http://judft.de) and their AiiDA plugins for high-throughput calculations (aiida-fleur, aiida-kkr, aiida-spirit).
Installation
pip install masci-tools
Dependencies
These python packages are needed:
* lxml
* h5py
* deepdiff
* humanfriendly
* matplotlib
* seaborn
* ase
* pymatgen
* mendeleev
* click
* click-completion
* PyYAML
* tabulate
It should not depend on aiida-core!
Layout of masci-tools
io- Contains methods to write certain files
io.parsers: Contains parsers of certain code output or input files
testing- Contains utilities/fixtures for testing that can be useful outside the package
util- Contains rather low-level utility
tools- Contains rather high-level utility which is rather complete
vis- Contains a collection of matplotlib/bokeh methods used for plotting common results from material science simulations, e.g. bandstructures, DOS, ...
cmdline- Contains a small click command line interface exposing some parts of the library
License
masci-tools is distributed under the terms and conditions of the MIT license which is specified in the LICENSE.txt file.
Owner
- Name: JuDFTteam
- Login: JuDFTteam
- Kind: organization
- Website: http://www.judft.de/
- Repositories: 38
- Profile: https://github.com/JuDFTteam
JuDFTteam is the GitHub home of the quantum materials simulation codes and toolkits developed by the division Quantum Theory of Materials at FZ Jülich.
GitHub Events
Total
- Delete event: 2
- Issue comment event: 4
- Push event: 16
- Pull request event: 3
- Fork event: 2
Last Year
- Delete event: 2
- Issue comment event: 4
- Push event: 16
- Pull request event: 3
- Fork event: 2
Committers
Last synced: about 3 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| janssenhenning | h****n@g****t | 2,239 |
| johannes wasmer | j****r@g****m | 211 |
| Philipp Rüssmann | p****n@f****e | 182 |
| broeder | j****r@f****e | 61 |
| pre-commit-ci[bot] | 6****]@u****m | 54 |
| johannes wasmer | j****r@f****e | 29 |
| Robin Hilgers | 8****g@u****m | 25 |
| dependabot[bot] | 4****]@u****m | 25 |
| stefansr-fzj | 4****j@u****m | 17 |
| Anoop Chandran | a****n@g****m | 5 |
| Vasily Tseplyaev | v****v@f****e | 4 |
| Henning Janßen | h****n@f****e | 3 |
| Christian Partmann | c****n@1****e | 2 |
| Jens Broeder | b****j@u****m | 2 |
| Jonathan Chico | j****o@s****m | 2 |
| Conor MacBride | c****r@m****e | 1 |
| Fabian Bertoldo | b****t@i****e | 1 |
| github-actions[bot] | 4****]@u****m | 1 |
| Matthias Redies | m****s@p****e | 1 |
| J.Broeder | b****r@i****e | 1 |
| Vasily Tseplyaev | 4****v@u****m | 1 |
| janssenhenning | j****g@u****m | 1 |
| antognini | d****a@f****e | 1 |
| dantogni | d****a@f****e | 1 |
| Praneeth Katta | p****a@r****e | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 7
- Total pull requests: 107
- Average time to close issues: about 1 month
- Average time to close pull requests: 23 days
- Total issue authors: 4
- Total pull request authors: 7
- Average comments per issue: 1.0
- Average comments per pull request: 1.21
- Merged pull requests: 85
- Bot issues: 0
- Bot pull requests: 49
Past Year
- Issues: 0
- Pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 1
Top Authors
Issue Authors
- janssenhenning (4)
- PhilippRue (1)
- Irratzo (1)
- soumyajyotih (1)
Pull Request Authors
- janssenhenning (52)
- dependabot[bot] (43)
- pre-commit-ci[bot] (7)
- PhilippRue (3)
- github-actions[bot] (2)
- RobinHilg (2)
- broeder-j (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
-
Total downloads:
- pypi 855 last-month
-
Total dependent packages: 6
(may contain duplicates) -
Total dependent repositories: 4
(may contain duplicates) - Total versions: 77
- Total maintainers: 3
pypi.org: masci-tools
masci-tools is a collection of tools for materials science.
- Homepage: https://masci-tools.readthedocs.io
- Documentation: https://masci-tools.readthedocs.io
- License: MIT License
-
Latest release: 0.15.0
published about 3 years ago
Rankings
Maintainers (3)
conda-forge.org: masci-tools
Collection of tools for Materials science. Focused on working with input/output from the Fleur and KKR codes developed at the FZ Juelich, but many routines can be used in a wider context. Also contains routines for visualization of standard material science results with matplotlib/bokeh
- Homepage: https://github.com/JuDFTteam/masci-tools
- License: MIT
-
Latest release: 0.12.0
published almost 4 years ago