A SEAMM plug-in for TorchANI
Project description
SEAMM TorchANI Plug-in
A SEAMM plug-in for TorchANI
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/torchani_step/index.html
Features
Please edit this section!
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
- 2024.5.12 – Added support for Docker and for Energy Scan
Creating images for Docker automatically on release
Added the energy and gradients for output to JSON for e.g. Energy Scan
- 2023.2.28 – Initial version!
Handles energy and optimization.
ANI-1x, ANI-1ccx, and ANI-2x models
- 2023.1.17 (2023-01-17)
Plug-in created using the SEAMM plug-in cookiecutter.
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
File details
Details for the file torchani_step-2024.5.12.tar.gz.
File metadata
- Download URL: torchani_step-2024.5.12.tar.gz
- Upload date:
- Size: 338.3 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.0.0 CPython/3.12.3
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | e2465c19d89a841d0e0c2949074236a994a09d830452980fd40bde1e1297df20 |
|
| MD5 | 5468b3f0aa52e387eab878f266ce7549 |
|
| BLAKE2b-256 | d81ead7246a32f08594edb293e87a13e5c6c66dd323e30d5ca4222e0ed5352de |
File details
Details for the file torchani_step-2024.5.12-py2.py3-none-any.whl.
File metadata
- Download URL: torchani_step-2024.5.12-py2.py3-none-any.whl
- Upload date:
- Size: 38.4 kB
- Tags: Python 2, Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.0.0 CPython/3.12.3
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 31d4b40a8b296cce2a6117f780b6581aac56b1d76379020ade0e672badf149ff |
|
| MD5 | fddcffce4f5e24816a616174f70fce6f |
|
| BLAKE2b-256 | f4afc0c45fb9d4fadf6c56e5ef71150d67a374d79f8e56f438c519a8edc22854 |
