[](https://sandbox.zenodo.org/doi/10.5072/zenodo.53479)
aim(AIMNet2) + DIAS(distortion interaction analysis)
---
`aimDIAS` is a Python package compatible with IPython that enables SUPER-FAST Distortion Interaction Analysis (or activation strain analysis) using aimnet2 models.
<br/>
## Colab Tutorials
aimDIAS is currently in ***beta version***. Functions may change depending on the version, so please check the version number.
|notebook| aimDIAS version|description|
|:-:|:-:|:-:|
|[](https://colab.research.google.com/github/kangmg/aimDIAS/blob/main/notebooks/aimDIAS_tutorials.ipynb) | v. 1.0 | basic tutorials |
<br/>
## Basic Usage
For detail, see `docs/*`, `notebooks/*`
- Draw your molecule
```python
from aimDIAS import draw_xyz
draw_xyz("h2o.xyz", charge=0)
```
- Run calculation
```python
from aimDIAS import aimDIAS_run
fp = {
"frag_1" : (-1, [1, 2]),
"frag_2" : (+1, [3])
}
aimDIAS_run(trajFile="h2o.xyz", fragments_params=fp)
```
- Plot your Result without calculation
```python
from aimDIAS import aimDIAS_run
gp = {"distance" : "1 2"}
fp = {
"frag_1" : (-1, [1, 2]),
"frag_2" : (+1, [3])
}
aimDIAS_run(trajFile="h2o.xyz",
fragments_params=fp,
mode="plot",
axis_type="distance",
geo_param=gp)
```
<br/>
## Gallery
### ***Diels-Alder reaction***
> 
<br/>
### ***Wittig Rection***
> 
<br/>
## How to Install
> ***pip***
-
```shell
pip install aimDIAS # old version
pip install git+https://github.com/kangmg/aimDIAS.git # current version
```
> ***git clone***
- terminal
```shell
### terminal ###
git clone https://github.com/kangmg/aimDIAS
pip install -q -r path/to/aimDIAS/requirements.txt
```
- ipython
```python
### python ###
import sys
sys.path.append("path/to/aimDIAS")
```
<br/>
## Requirements
python >= 3.10.0
<br/>
## Share your Data
> Share your files and contribute to the community!
By sharing your xyz trajectory files in the ***Discussion section***, you can make them available as sample data for everyone to use. Please refer to this [discussion link](https://github.com/kangmg/aimDIAS/discussions/2) for more information:
Files posted in the Discussion section will be uploaded to the `samples/` directory in the project repository for easy download and utilization with the `load_data()` function.
<br/>
## Bug Report
kangmg@korea.ac.kr or [issue in github](https://github.com/kangmg/aimDIAS/issues)
> ***I'm always happy to hear feedback and suggestions. Feel free to contact me anytime.***
<br/>
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"description": "[](https://sandbox.zenodo.org/doi/10.5072/zenodo.53479)\r\n\r\n\r\n\r\naim(AIMNet2) + DIAS(distortion interaction analysis)\r\n---\r\n`aimDIAS` is a Python package compatible with IPython that enables SUPER-FAST Distortion Interaction Analysis (or activation strain analysis) using aimnet2 models.\r\n\r\n<br/>\r\n\r\n## Colab Tutorials\r\naimDIAS is currently in ***beta version***. Functions may change depending on the version, so please check the version number.\r\n\r\n|notebook| aimDIAS version|description|\r\n|:-:|:-:|:-:|\r\n|[](https://colab.research.google.com/github/kangmg/aimDIAS/blob/main/notebooks/aimDIAS_tutorials.ipynb) | v. 1.0 | basic tutorials |\r\n\r\n<br/>\r\n\r\n## Basic Usage\r\nFor detail, see `docs/*`, `notebooks/*`\r\n\r\n- Draw your molecule\r\n```python\r\nfrom aimDIAS import draw_xyz\r\n\r\ndraw_xyz(\"h2o.xyz\", charge=0)\r\n```\r\n \r\n- Run calculation\r\n```python\r\nfrom aimDIAS import aimDIAS_run\r\n\r\nfp = {\r\n \"frag_1\" : (-1, [1, 2]),\r\n \"frag_2\" : (+1, [3])\r\n }\r\n\r\naimDIAS_run(trajFile=\"h2o.xyz\", fragments_params=fp)\r\n```\r\n\r\n- Plot your Result without calculation\r\n```python\r\nfrom aimDIAS import aimDIAS_run\r\n\r\ngp = {\"distance\" : \"1 2\"}\r\n\r\nfp = {\r\n \"frag_1\" : (-1, [1, 2]),\r\n \"frag_2\" : (+1, [3])\r\n }\r\n\r\naimDIAS_run(trajFile=\"h2o.xyz\",\r\n fragments_params=fp,\r\n mode=\"plot\",\r\n axis_type=\"distance\",\r\n geo_param=gp)\r\n```\r\n\r\n<br/>\r\n\r\n## Gallery\r\n\r\n### ***Diels-Alder reaction***\r\n\r\n> \r\n\r\n<br/>\r\n\r\n### ***Wittig Rection***\r\n\r\n> \r\n\r\n\r\n\r\n<br/>\r\n\r\n## How to Install\r\n> ***pip***\r\n- \r\n ```shell\r\n pip install aimDIAS # old version\r\n\r\n pip install git+https://github.com/kangmg/aimDIAS.git # current version\r\n ```\r\n\r\n> ***git clone***\r\n- terminal\r\n ```shell\r\n ### terminal ###\r\n git clone https://github.com/kangmg/aimDIAS\r\n\r\n \r\n pip install -q -r path/to/aimDIAS/requirements.txt\r\n ```\r\n- ipython\r\n ```python\r\n ### python ###\r\n import sys\r\n sys.path.append(\"path/to/aimDIAS\")\r\n ```\r\n<br/>\r\n\r\n## Requirements\r\npython >= 3.10.0\r\n\r\n<br/>\r\n\r\n## Share your Data\r\n\r\n> Share your files and contribute to the community!\r\n\r\nBy sharing your xyz trajectory files in the ***Discussion section***, you can make them available as sample data for everyone to use. Please refer to this [discussion link](https://github.com/kangmg/aimDIAS/discussions/2) for more information:\r\n\r\n\r\n\r\nFiles posted in the Discussion section will be uploaded to the `samples/` directory in the project repository for easy download and utilization with the `load_data()` function.\r\n\r\n<br/>\r\n\r\n## Bug Report\r\nkangmg@korea.ac.kr or [issue in github](https://github.com/kangmg/aimDIAS/issues)\r\n\r\n> ***I'm always happy to hear feedback and suggestions. Feel free to contact me anytime.***\r\n\r\n<br/>\r\n\r\n",
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