Note
지금 코드는 Calculator(charge=?)
로 지정하는 방식이라서 charge가 제대로 부여되지 않음. set_charge를 통해서 Calculator에 charge를 제대로 부여해야 함
Tip
This is a tip. (Supported since 14 Nov 2023)
Important
Crutial information comes here.
Caution
Negative potential consequences of an action. (Supported since 14 Nov 2023)
Warning
Critical content comes here.
aimDIAS
is a Python package compatible with IPython that enables SUPER-FAST Distortion Interaction Analysis (or activation strain analysis) using aimnet2 models.
aimDIAS is currently in beta version. Functions may change depending on the version, so please check the version number.
notebook | aimDIAS version | description |
---|---|---|
v. 1.0 | basic tutorials |
For detail, see docs/*
, notebooks/*
- Draw your molecule
from aimDIAS import draw_xyz
draw_xyz("h2o.xyz", charge=0)
- Run calculation
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
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)
pip
-
pip install aimDIAS # old version pip install git+https://github.com/kangmg/aimDIAS.git # current version
git clone
- terminal
### terminal ### git clone https://github.com/kangmg/aimDIAS pip install -q -r path/to/aimDIAS/requirements.txt
- ipython
### python ### import sys sys.path.append("path/to/aimDIAS")
python >= 3.10.0
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 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.
[email protected] or issue in github
I'm always happy to hear feedback and suggestions. Feel free to contact me anytime.