Data

Tools

Indexes

Applications

Experiments

Open Source Science

aicon

AICON2: A program for calculating transport properties quickly and accurately

https://github.com/baijianlu/aicon2

Science Score: 23.0%

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

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 8 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: aps.org
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (14.0%) to scientific vocabulary
Last synced: 11 months ago · JSON representation

Repository

AICON2: A program for calculating transport properties quickly and accurately

Basic Info
  • Host: GitHub
  • Owner: Baijianlu
  • License: gpl-3.0
  • Language: Python
  • Default Branch: master
  • Size: 13.9 MB
Statistics
  • Stars: 15
  • Watchers: 1
  • Forks: 12
  • Open Issues: 17
  • Releases: 0
Created almost 6 years ago · Last pushed almost 3 years ago

https://github.com/Baijianlu/AICON2/blob/master/ 

# AICON2

AICON2 is a program aims to achieve fast and accurate estimation of transport properties, such as electrical conductivity and thermal conductivity. The program is able to calculate electronic transport properties based on a [generalized Kane band model and perturbation theory in the framework of relaxation time approximation]( https://doi.org/10.1002/pssb.2220430102) and calculate lattice thermal conductivity based on the [Debye-Callaway model](https://link.aps.org/doi/10.1103/PhysRev.113.1046). We have optimized the original formula in order to achieve highly efficient numerical calculation. All the key input parameters can be calculated using first-principles methods. For more information, check out our [article1](https://doi.org/10.1016/j.cpc.2019.107074) and [article2](https://doi.org/10.1016/j.cpc.2021.108027).

AICON2 has a DOI:10.1016/j.cpc.2021.108027, you can cite this code like this:

    Tao Fan, Artem R. Oganov, AICON2: A program for calculating transport properties quickly and accurately, Computer Physics Communications, 2021, 108027. 

## prerequisites
AICON2 is a Python module and requires Python version 3.5 or higher. The dependent Python libraries include [NumPy](http://www.numpy.org/), [SciPy](https://www.scipy.org/), [spglib](https://atztogo.github.io/spglib/), [pymatgen](http://pymatgen.org/index.html). If you want to use automatic workflow management tools, [atomate](https://atomate.org/) and [FireWorks](https://materialsproject.github.io/fireworks/) should also be installed.  All of them can be easily obtained from the [Python Package Index](https://pypi.python.org/pypi) (PyPI), using tools such as pip. They may also be bundled with Python distributions aimed at scientists, like [Anaconda](https://anaconda.org/), and with a number of Linux distributions. Here we recommend to use Anaconda so that dependencies should be resolved automatically.

## Compiling and install AICON2
Install from pip:

    $ pip install AICON

Or, users installing from source must install the dependencies first and then run:

    $ python setup.py install
    
## Running the tests
Read /doc/UserManual to learn how to use this software and more information about the output files.

Owner

  • Name: Tao Fan
  • Login: Baijianlu
  • Kind: user
  • Location: Moscow, Russia
  • Company: Skolkovo Institute of Science and Technology

A Chinese boy

GitHub Events

Total
  • Issue comment event: 2
Last Year
  • Issue comment event: 2

Committers

Last synced: almost 3 years ago

All Time
  • Total Commits: 71
  • Total Committers: 4
  • Avg Commits per committer: 17.75
  • Development Distribution Score (DDS): 0.141
Past Year
  • Commits: 2
  • Committers: 1
  • Avg Commits per committer: 2.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Tao Fan 4****u 61
t.fan T****n@s****u 8
levinit l****t@o****m 1
t.fan t****n@a****u 1
Committer Domains (Top 20 + Academic)
arkuda1.skoltech.ru: 1 skoltech.ru: 1

Issues and Pull Requests

Last synced: 11 months ago

All Time
  • Total issues: 19
  • Total pull requests: 1
  • Average time to close issues: 11 days
  • Average time to close pull requests: about 17 hours
  • Total issue authors: 10
  • Total pull request authors: 1
  • Average comments per issue: 2.11
  • Average comments per pull request: 1.0
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 3
  • Pull requests: 0
  • Average time to close issues: 1 day
  • Average time to close pull requests: N/A
  • Issue authors: 2
  • Pull request authors: 0
  • Average comments per issue: 1.33
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • yjhao11 (7)
  • gswylq (2)
  • shahramyalameha (2)
  • antonf-ekb (1)
  • omamuyovwi (1)
  • MLK1998 (1)
  • pshatom (1)
  • RadZhao (1)
  • Barba2DOS (1)
  • roviABV (1)
Pull Request Authors
  • levinit (1)
Top Labels
Issue Labels
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 33 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 1
  • Total maintainers: 1
pypi.org: aicon

This is the AICON module.

  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 33 Last month
Rankings
Dependent packages count: 10.0%
Forks count: 10.2%
Average: 16.8%
Stargazers count: 18.5%
Dependent repos count: 21.7%
Downloads: 23.7%
Maintainers (1)
Baijianlu
Last synced: 11 months ago

Dependencies

setup.py pypi
  • atomate >=0.9.4
  • numpy >=1.17.2
  • pymatgen >=2020.4.2
  • pymongo >=3.10.1
  • scipy >=1.3.1