Science Score: 57.0%
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○Scientific vocabulary similarity
Low similarity (14.5%) to scientific vocabulary
Keywords
Repository
Enumerate derivative structures
Basic Info
- Host: GitHub
- Owner: lan496
- License: mit
- Language: Python
- Default Branch: master
- Homepage: https://lan496.github.io/dsenum/
- Size: 8.43 MB
Statistics
- Stars: 10
- Watchers: 1
- Forks: 1
- Open Issues: 3
- Releases: 0
Topics
Metadata Files
README.md
dsenum
Derivative structure enumerator for multilattice
- Github: https://github.com/lan496/dsenum
- PyPI: https://pypi.org/project/dsenum/
Installation
dsenum works with Python3.8+ and can be installed via PyPI:
shell
pip install dsenum
Or in local:
shell
git clone git@github.com:lan496/dsenum.git
cd dsenum
pip install -e .
Usage
```python import numpy as np from pymatgen.core import Lattice, Structure from pymatgen.core.periodic_table import DummySpecie
from dsenum import StructureEnumerator
latt = Lattice(np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]])) coords = [[0, 0, 0]] structure = Structure(latt, [DummySpecie('X')] * len(coords), coords)
num_type = 2 index = 4
dstructs = StructureEnumerator(structure, index, num_type).generate() print(len(dstructs)) # -> 12 ```
See docs/examples/constraints.ipynb for more complicated use cases.
How to cite dsenum
If you use dsenum.ZddStructureEnumerator in your research, please cite the following articles.
@article{doi:10.1063/5.0021663,
author = {Shinohara,Kohei and Seko,Atsuto and Horiyama,Takashi and Ishihata,Masakazu and Honda,Junya and Tanaka,Isao },
title = {Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram},
journal = {J. Chem. Phys.},
volume = {153},
number = {10},
pages = {104109},
year = {2020},
doi = {10.1063/5.0021663},
URL = {https://doi.org/10.1063/5.0021663},
}
@inproceedings{Horiyama2018,
memo ={Isomorphism Elimination by Zero-Suppressed Binary Decision Diagrams},
author={Takashi Horiyama and Masahiro Miyasaka and Riku Sasaki},
booktitle={the Canadian Conference on Computational Geometry},
pages={360--366},
address={Winnipeg, Manitoba, Canada}
year={2018},
url={http://www.cs.umanitoba.ca/~cccg2018/papers/session7B-p2.pdf}
}
Acknowledgments
I acknowledge Dr. Takashi Horiyama for sharing his implementation of the frontier method for isomorphism-elimination decision diagram. I also appreciate his kindness to allow publishing the code.
Owner
- Name: Kohei Shinohara
- Login: lan496
- Kind: user
- Location: Tokyo, Japan
- Company: Preferred Networks, Inc.
- Website: https://lan496.github.io/
- Repositories: 41
- Profile: https://github.com/lan496
Scientific software developer interested in solving materials-science problems with first-principles calculations and algorithm design
Citation (CITATION.cff)
cff-version: 1.2.0 message: | If you use `dsenum.ZddStructureEnumerator` in your research, please cite the following articles. authors: - family-names: Shinohara given-names: Kohei orcid: https://orcid.org/0000-0002-5907-2549 - family-names: Seko given-names: Atsuto orcid: https://orcid.org/0000-0002-2473-3837 - family-names: Horiyama given-names: Takashi orcid: https://orcid.org/0000-0001-9451-259X - family-names: Ishihata given-names: Masakazu - family-names: Honda given-names: Junya - family-names: Tanaka given-names: Isao orcid: https://orcid.org/0000-0002-4616-118X title: 'Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram' version: 0.3.16 # replace with version you use doi: 10.1063/5.0021663 url: https://doi.org/10.1063/5.0021663 journal: J. Chem. Phys. volume: 153 pages: 104109 year: 2020
GitHub Events
Total
- Delete event: 9
- Issue comment event: 1
- Push event: 7
- Pull request event: 16
- Create event: 6
Last Year
- Delete event: 9
- Issue comment event: 1
- Push event: 7
- Pull request event: 16
- Create event: 6
Packages
- Total packages: 1
-
Total downloads:
- pypi 129 last-month
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 5
- Total maintainers: 1
pypi.org: dsenum
Derivative structure enumerator for multilattice
- Documentation: https://dsenum.readthedocs.io/
- License: MIT
-
Latest release: 0.4.4
published almost 2 years ago
Rankings
Maintainers (1)
Dependencies
- hsnf ==0.3.13
- numpy *
- pymatgen >=2021.3.9
- pyzdd ==0.2.4
- scipy *
- setuptools *
- setuptools_scm *
- sympy *
- tqdm *
- wheel *
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