A SEAMM plug-in for Diffusivity
Project description
SEAMM Diffusivity Plug-in
A SEAMM plug-in for Diffusivity
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/diffusivity_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
- 2023.9.5 – Changed default to using only MSD
The Helfand moments approach seems give incorrect results if the sampling time is too long. It is not dramatic, but gives increasingly incorrect results as the sampling time is increased. Thus using the Helfand moments is dangerous because the results may be wrong, but not obviously so.
- 2023.8.30 – Initial working version
A working version that has been tested somewhat. Further testing and documentation will follow
- 2023.5.8 – Initial development version created
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
Hashes for diffusivity_step-2023.9.4.tar.gz
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | ed0ff1ba0227ece898b46dacf07a18b6f49665a88474d750a4695117a97c11c8 |
|
| MD5 | ee89002d930c607c845208118e85209b |
|
| BLAKE2b-256 | ca24322eb1104b81cbe37cb1e776d33e5e7ae436d32d5f8c33d0c547f14d4ab8 |
Hashes for diffusivity_step-2023.9.4-py2.py3-none-any.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 7a2dc43e58052cfa570b44deb7f531a5686d7379af74a345708fb8ebbc208bbf |
|
| MD5 | c7be399e80308899ee5336689f60a128 |
|
| BLAKE2b-256 | 09b665884f4ce13351d467da9f611fbf92e7c98fa8f021c2ac7b9ca628378677 |
