Metadata-Version: 2.1
Name: aimDIAS
Version: 1.0.0
Summary: Very fast D/I analysis with aimnet2
Home-page: https://github.com/kangmg/aimDIAS
Author: Kang mingi
Author-email: kangmg@korea.ac.kr
Keywords: chemistry,computational chemistry,machine learning
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10.0
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: matplotlib
Requires-Dist: ase
Requires-Dist: numpy
Requires-Dist: torch ==2.2.1
Requires-Dist: rdkit ==2023.09.6
Requires-Dist: py3Dmol ==2.1.0

# aimDIAS
Super fast Distortion Interaction analysis( or Activation strain analysis ) with aimnet2 calculator

## Usage
For detail, see docs/*

- 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)
```
## Note
Beta release
