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Add conda install instructions (#14)
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* fix #13 (Add conda install instructions to docs)
* update changelog
* Update README.md with conda installation instructions (split in package and source installation)

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Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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IAlibay authored Jan 2, 2024
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3 changes: 2 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -22,7 +22,8 @@ The rules for this file:
- IAlibay

### Added
- Support for Python 3.12
- Added conda-forge install instruction to docs (Issue #13, PR #14)
- Support for Python 3.12 (Issue #11, PR #12)

### Fixed
- Changed logger to no longer point to MDAnalysis.analysis
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37 changes: 25 additions & 12 deletions README.md
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Expand Up @@ -25,7 +25,31 @@ Calculates the geometric similarity of molecular dynamics trajectories using pat

PathSimAnalysis is bound by a [Code of Conduct](https://github.com/MDAnalysis/pathsimanalysis/blob/main/CODE_OF_CONDUCT.md).

### Installation
### Installation from packages
#### With conda from conda-forge

Ensure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) installed.


You can install [pathsimanalysis from the conda-forge channel](https://anaconda.org/conda-forge/pathsimanalysis) with
```
conda install -c conda-forge pathsimanalysis
```
or alternatively with `mamba` if you have it installed:

```
mamba install -c conda-forge pathsimanalysis
```

#### Install from PyPI

The latest release of PathSimAnalysis is available on [PyPI](https://pypi.org/project/pathsimanalysis/) and can be installed with:

```
pip install pathsimanalysis
```

### Installation from source

To build PathSimAnalysis from source,
we highly recommend using virtual environments.
Expand All @@ -35,7 +59,6 @@ Below we provide instructions both for `conda` and
for `pip`.

#### With conda

Ensure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) installed.

Create a virtual environment and activate it:
Expand Down Expand Up @@ -72,16 +95,6 @@ conda deactivate

#### With pip

##### Install from PyPI

The latest release of PathSimAnalysis is available on [PyPI](https://pypi.org/project/pathsimanalysis/) and can be installed with:

```
pip install pathsimanalysis
```

##### Install from source

To build the package from source, run:

```
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17 changes: 17 additions & 0 deletions docs/source/getting_started.rst
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Expand Up @@ -6,6 +6,23 @@ This page details how to get started with PathSimAnalysis.
Installation
------------

Conda / Mamba
-------------

You can install `pathsimanalysis from the conda-forge channel <https://anaconda.org/conda-forge/pathsimanalysis>`_ with:

.. code-block:: sh
conda install -c conda-forge pathsimanalysis
or alternatively with :program:`mamba` if you have it installed:

.. code-block:: sh
mamba install -c conda-forge pathsimanalysis
PyPi
~~~~

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