A Python library for building and sampling NEP models via the GPUMD package
Project description
calorine is a Python package for running and analyzing molecular dynamics (MD) simulations via GPUMD. It also provides functionality for constructing and sampling neuroevolution potential (NEP) models via GPUMD. The full documentation can be found at https://calorine.materialsmodeling.org/.
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
calorine-3.4.tar.gz
(13.4 MB
view details)
File details
Details for the file calorine-3.4.tar.gz.
File metadata
- Download URL: calorine-3.4.tar.gz
- Upload date:
- Size: 13.4 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.3
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
7a0ba867327a68ed569441e69239ac1161490c2b69854459cfb15f0309353d7c
|
|
| MD5 |
d7fbb68c3ac086bb58a9128470a59b39
|
|
| BLAKE2b-256 |
18b283517a0a86d1f59778c44dd93c28fd23228fb09d9914d3fccc90f121993d
|
