Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.
Verified details
These details have been verified by PyPIProject links
GitHub Statistics
Maintainers
Project description
waterdynamics
| Latest release |   |
|---|---|
| Status |    |
| Community |  |
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules. Documentation for waterdynamics can be found at https://mdanalysis.org/waterdynamics.
waterdynamics is bound by a Code of Conduct.
Installation
To build waterdynamics from source,
we highly recommend using virtual environments.
If possible, we strongly recommend that you use
Anaconda as your package manager.
Below we provide instructions both for conda and
for pip.
With conda
Ensure that you have conda installed.
Create a virtual environment and activate it:
conda create --name waterdynamics
conda activate waterdynamics
Install the development and documentation dependencies:
conda env update --name waterdynamics --file devtools/conda-envs/test_env.yaml
conda env update --name waterdynamics --file docs/requirements.yaml
Build this package from source:
pip install -e .
If you want to update your dependencies (which can be risky!), run:
conda update --all
And when you are finished, you can exit the virtual environment with:
conda deactivate
With pip
Install from PyPI
The latest release of waterdynamics is available on PyPI and can be installed with:
pip install waterdynamics
Install from source
To build the package from source, run:
pip install .
If you want to create a development environment, install the dependencies required for tests and docs with:
pip install ".[test,doc]"
Copyright
The waterdynamics source code is hosted at https://github.com/MDAnalysis/waterdynamics and is available under the Lesser GNU General Public License, version 2.1 or later (see the file LICENSE).
Copyright (c) 2023, MDAnalysis
Acknowledgements
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using waterdynamics in published work.
Project details
Verified details
These details have been verified by PyPIProject links
GitHub Statistics
Maintainers
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 waterdynamics-1.2.0.tar.gz.
File metadata
- Download URL: waterdynamics-1.2.0.tar.gz
- Upload date:
- Size: 46.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | ab87ca22c46db71cf72b2c5534fbd062fd853d999cee9c10587932217cd40c96 |
|
| MD5 | 1ab287a5e5e1fea7897b8ffe807e92bc |
|
| BLAKE2b-256 | 8d6f29e972e598bbc5bb1bfe7fe346e91b06c92730bec69783c9cfe15c6c04d6 |
Provenance
The following attestation bundles were made for waterdynamics-1.2.0.tar.gz:
Publisher:
deploy.yaml on MDAnalysis/waterdynamics
-
Statement:
- Statement type:
https://in-toto.io/Statement/v1 - Predicate type:
https://docs.pypi.org/attestations/publish/v1 - Subject name:
waterdynamics-1.2.0.tar.gz - Subject digest:
ab87ca22c46db71cf72b2c5534fbd062fd853d999cee9c10587932217cd40c96 - Sigstore transparency entry: 151439824
- Sigstore integration time:
- Permalink:
MDAnalysis/waterdynamics@8076ffe747fd25d95153a510f336886c6e77a527 - Branch / Tag:
refs/tags/1.2.0 - Owner: https://github.com/MDAnalysis
- Access:
public
- Token Issuer:
https://token.actions.githubusercontent.com - Runner Environment:
github-hosted - Publication workflow:
deploy.yaml@8076ffe747fd25d95153a510f336886c6e77a527 - Trigger Event:
release
- Statement type:
File details
Details for the file waterdynamics-1.2.0-py3-none-any.whl.
File metadata
- Download URL: waterdynamics-1.2.0-py3-none-any.whl
- Upload date:
- Size: 35.0 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8a9eb7e7ad44e2abf9e2542661b2d7b371d8ab6474113a301968e4bf78d4432d |
|
| MD5 | e7560ea422e14bf1e57928deb75797b6 |
|
| BLAKE2b-256 | 0e31412badf1d9e9beb63f949037c79d0abb43857db068de00cb8e9aefa6fbc4 |
Provenance
The following attestation bundles were made for waterdynamics-1.2.0-py3-none-any.whl:
Publisher:
deploy.yaml on MDAnalysis/waterdynamics
-
Statement:
- Statement type:
https://in-toto.io/Statement/v1 - Predicate type:
https://docs.pypi.org/attestations/publish/v1 - Subject name:
waterdynamics-1.2.0-py3-none-any.whl - Subject digest:
8a9eb7e7ad44e2abf9e2542661b2d7b371d8ab6474113a301968e4bf78d4432d - Sigstore transparency entry: 151439825
- Sigstore integration time:
- Permalink:
MDAnalysis/waterdynamics@8076ffe747fd25d95153a510f336886c6e77a527 - Branch / Tag:
refs/tags/1.2.0 - Owner: https://github.com/MDAnalysis
- Access:
public
- Token Issuer:
https://token.actions.githubusercontent.com - Runner Environment:
github-hosted - Publication workflow:
deploy.yaml@8076ffe747fd25d95153a510f336886c6e77a527 - Trigger Event:
release
- Statement type:
