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Small fixes
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craabreu committed Apr 21, 2024
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21 changes: 13 additions & 8 deletions README.md
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Expand Up @@ -19,7 +19,8 @@ Collective Variable Package
[![License](https://img.shields.io/badge/License-MIT-yellowgreen.svg?style=flat)](https://github.com/RedesignScience/cvpack/blob/main/LICENSE.md)
[![Twitter](https://badgen.net/badge/About/RedesignScience)](https://www.redesignscience.com)

### Overview
Overview
--------

Collective variables (CVs) are functions of the coordinates of a molecular system and provide a
means to project its conformational state onto a lower-dimensional space. By stimulating the
Expand All @@ -32,7 +33,8 @@ CVPack is a Python package that provides pre-defined CVs for the powerful molecu
[OpenMM]. All these CVs are subclasses of OpenMM's [Force] class and, as such, can be directly added
to a [CustomCVForce] or used to define a [BiasVariable] for [Metadynamics], for instance.

### Collective Variables
Collective Variables
--------------------

The CVs implemented in CVPack are listed in the table below.

Expand Down Expand Up @@ -62,7 +64,8 @@ The CVs implemented in CVPack are listed in the table below.
| [Torsion] | torsion angle formed by four atoms |
| [Torsion similarity] | degree of similarity between pairs of torsion angles |

### Installation and Usage
Installation and Usage
----------------------

CVPack is available as a conda package on the
[mdtools](https://anaconda.org/mdtools/cvpack) channel. To install it, run:
Expand All @@ -83,27 +86,29 @@ To use CVPack in your own Python script or Jupyter notebook, simply import it as
import cvpack
```

### Documentation
Documentation
-------------

Documentation for the latest CVPack version is available on [Github Pages](https://redesignscience.github.io/cvpack/latest).

### Copyright
Copyright
---------


Copyright (c) 2023-2024 [C. Abreu](https://github.com/craabreu) & [Redesign Science](https://www.redesignscience.com)


#### Acknowledgements
Acknowledgements
----------------

Initial project based on the [CMS Cookiecutter] version 1.1.

[BiasVariable]: https://docs.openmm.org/latest/api-python/generated/openmm.app.metadynamics.BiasVariable.html
[CMS Cookiecutter]: https://github.com/molssi/cookiecutter-cms
[CollectiveVariable]: https://ufedmm.readthedocs.io/en/latest/pythonapi/ufedmm.html#ufedmm.ufedmm.CollectiveVariable
[CustomCVForce]: https://docs.openmm.org/latest/api-python/generated/openmm.openmm.CustomCVForce.html
[Force]: https://docs.openmm.org/latest/api-python/generated/openmm.openmm.Force.html
[Metadynamics]: https://docs.openmm.org/latest/api-python/generated/openmm.app.metadynamics.Metadynamics.html
[OpenMM]: https://openmm.org
[UFED]: https://ufedmm.readthedocs.io/en/latest/index.html

[Angle]: https://redesignscience.github.io/cvpack/latest/api/Angle.html
[Atomic Function]: https://redesignscience.github.io/cvpack/latest/api/AtomicFunction.html
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2 changes: 1 addition & 1 deletion devtools/conda-recipes/anaconda/meta.yaml
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Expand Up @@ -34,7 +34,7 @@ about:
license: MIT
license_family: MIT
license_file: LICENSE
doc_url: https://cvpack.readthedocs.io/en/stable
doc_url: https://redesignscience.github.io/cvpack/latest
dev_url: https://github.com/RedesignScience/cvpack

extra:
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6 changes: 3 additions & 3 deletions pyproject.toml
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Expand Up @@ -27,9 +27,9 @@ dependencies = [
]

# Update the urls once the hosting is set up.
#[project.urls]
#"Source" = "https://github.com/<username>/cvpack/"
#"Documentation" = "https://cvpack.readthedocs.io/"
[project.urls]
"Source" = "https://github.com/RedesignScience/cvpack/"
"Documentation" = "https://redesignscience.github.io/cvpack/latest"

[project.optional-dependencies]
test = [
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