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ai2-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

https://github.com/chenggroup/ai2-kit

Science Score: 44.0%

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

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (13.8%) to scientific vocabulary

Keywords

chemistry cp2k deepmd hpc lammps lasp mdanalysis slurm vasp workflow
Last synced: 4 months ago · JSON representation ·

Repository

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Basic Info
Statistics
  • Stars: 72
  • Watchers: 3
  • Forks: 16
  • Open Issues: 4
  • Releases: 0
Topics
chemistry cp2k deepmd hpc lammps lasp mdanalysis slurm vasp workflow
Created almost 3 years ago · Last pushed 5 months ago
Metadata Files
Readme Changelog License Citation

README.md

ai2-kit

PyPI version PyPI - Downloads PyPI - Python Version

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Please be advised that ai2-kit is still under heavy development and you should expect things to change often. We encourage people to play and explore with ai2-kit, and stay tuned with us for more features to come.

Feature Highlights

  • Collection of tools to facilitate the development of automated workflows for computational chemistry research.
  • Use with oh-my-batch to build your own workflow with shell script.

Installation

You can use the following command to install ai2-kit:

```bash

for users who just use most common features

pip install ai2-kit

for users who want to use all features

pip install ai2-kit[all] ```

If you want to run ai2-kit from source, you can run the following commands in the project folder:

```bash pip install poetry

If you meet ConnectionError, you can try to set the max-workers to a smaller number, e.g

poetry config installer.max-workers 4

poetry install poetry run ai2-kit ```

Manuals

Featuring Tools

  • NMRNet: A toolkit for predict NMR with deep learning network.
  • ai2-cat: A toolkit for dynamic catalysis researching.

Workflows

Domain Specific Tools

General Tools

Notebooks

Acknowledgement

This project is inspired by and built upon the following projects: * dpgen: A concurrent learning platform for the generation of reliable deep learning based potential energy models. * ase: Atomic Simulation Environment.

Owner

  • Name: ChengGroup
  • Login: chenggroup
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
  - family-names: Xu
    given-names: Wei-Hong
  - family-names: Cheng
    given-names: Jun
    orcid: https://orcid.org/0000-0001-6971-0797
title: "ai2-kit"
version: 0.21.2
date-released: 2023-02-06

GitHub Events

Total
  • Issues event: 1
  • Watch event: 25
  • Issue comment event: 2
  • Push event: 74
  • Pull request review event: 17
  • Pull request review comment event: 17
  • Pull request event: 14
  • Fork event: 7
Last Year
  • Issues event: 1
  • Watch event: 25
  • Issue comment event: 2
  • Push event: 74
  • Pull request review event: 17
  • Pull request review comment event: 17
  • Pull request event: 14
  • Fork event: 7

Issues and Pull Requests

Last synced: 4 months ago

All Time
  • Total issues: 0
  • Total pull requests: 3
  • Average time to close issues: N/A
  • Average time to close pull requests: 2 days
  • Total issue authors: 0
  • Total pull request authors: 3
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 3
  • Average time to close issues: N/A
  • Average time to close pull requests: 2 days
  • Issue authors: 0
  • Pull request authors: 3
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • transparent-cicada (1)
  • fanjiake (1)
Pull Request Authors
  • ChiahsinChu (5)
  • RinRingun (1)
  • Colin-Jay (1)
Top Labels
Issue Labels
Pull Request Labels

Dependencies

poetry.lock pypi
  • astroid 2.13.3 develop
  • attrs 22.1.0 develop
  • autopep8 2.0.0 develop
  • dill 0.3.6 develop
  • exceptiongroup 1.0.4 develop
  • iniconfig 1.1.1 develop
  • isort 5.11.4 develop
  • lazy-object-proxy 1.9.0 develop
  • mccabe 0.7.0 develop
  • platformdirs 2.6.2 develop
  • pluggy 1.0.0 develop
  • pycodestyle 2.10.0 develop
  • pylint 2.15.10 develop
  • pytest 7.2.0 develop
  • tomli 2.0.1 develop
  • tomlkit 0.11.6 develop
  • wrapt 1.14.1 develop
  • bcrypt 4.0.1
  • bracex 2.3.post1
  • cffi 1.15.1
  • click 8.1.3
  • cloudpickle 2.2.0
  • colorama 0.4.6
  • cp2k-input-tools 0.8.2
  • cryptography 38.0.4
  • dpdata 0.2.13
  • fabric 2.7.1
  • fire 0.4.0
  • h5py 3.7.0
  • invoke 1.7.3
  • jinja2 3.1.2
  • markupsafe 2.1.2
  • monty 2022.9.9
  • numpy 1.24.1
  • packaging 21.3
  • pandas 1.5.3
  • paramiko 2.12.0
  • pathlib2 2.3.7.post1
  • pint 0.17
  • pycparser 2.21
  • pydantic 1.10.2
  • pynacl 1.5.0
  • pyparsing 3.0.9
  • python-dateutil 2.8.2
  • pytz 2022.7.1
  • ruamel-yaml 0.17.21
  • ruamel-yaml-clib 0.2.7
  • scipy 1.9.3
  • shortuuid 1.0.11
  • six 1.16.0
  • termcolor 2.1.1
  • transitions 0.7.2
  • typing-extensions 4.4.0
  • wcmatch 8.4.1
pyproject.toml pypi
  • cloudpickle ^2.2.0
  • cp2k-input-tools ^0.8.2
  • dpdata ^0.2.13
  • fabric ^2.7.1
  • fire ^0.4.0
  • invoke ^1.7.3
  • pandas ^1.5.3
  • pydantic ^1.10.2
  • python ^3.8
  • ruamel-yaml ^0.17.21
  • shortuuid ^1.0.11
.github/workflows/doc.yml actions
  • abatilo/actions-poetry v2 composite
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • peaceiris/actions-gh-pages v3.6.1 composite