Adaptive dynamic kinetic monte carlo simulation & automatic exploration of chemical reaction networks
Project description
DynX : Extending Time and Spatial Scale of Dynamics Simulations
On-the-fly KMC simulation software based on ASE (Atomic Simulation Environment) providing automation saddle searching capabilities. Enable Extending Time and Spatial Scale of Dynamics Simulations.
Features
- Based on the ASE package, supports different calculators.
- Allow for automated batch calculations of transition state searching.
- Main feature: on-the-fly KMC simulation, hyperdynamics...
Installation
$ pip install dynx
Requirements
| Package | version |
|---|---|
| Python | >= 3.8 |
| ase | >= 3.18.0 |
| lammps | optional |
From Source
$ git clone --recursive git@gitlab.com:ai-ltdynamics/DynX.git
$ cd DynX
$ pip install .
Usage
Go to examples/xxx and simply type
$ dynx run
Clean the dynx output, please type
$ dynx clear
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file dynx-0.0.2a0.tar.gz.
File metadata
- Download URL: dynx-0.0.2a0.tar.gz
- Upload date:
- Size: 4.2 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.1.0 CPython/3.13.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
1631d3bf3627daa8bbce43aaff9a85254754d23e6acc78e7291df3080d6d8011
|
|
| MD5 |
a3339228372482907b0ec58a03c2e41f
|
|
| BLAKE2b-256 |
ec2a97039b70996c5495bb00efac00a711b874a362a084b4358b8610847a9213
|
File details
Details for the file dynx-0.0.2a0-py3-none-any.whl.
File metadata
- Download URL: dynx-0.0.2a0-py3-none-any.whl
- Upload date:
- Size: 5.0 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.1.0 CPython/3.13.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
cde13255081c039a214563065e28e83b5c22b06145889529297facf0d209ceca
|
|
| MD5 |
d220f511b1e9afa09339449d4e760187
|
|
| BLAKE2b-256 |
254a7272e8c386e3b149b64af2c3853ad00cc93e53c997e21f022dd69e851fcd
|
