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orbeckst merged 5 commits into from
Jan 2, 2024
Merged

Add conda install instructions #14

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c10bb0b
Add conda install instructions
IAlibay Dec 29, 2023
8969f65
changelog
IAlibay Dec 29, 2023
69aaf8c
Merge branch 'main' into conda-docs
orbeckst Jan 2, 2024
d23b9cd
Update README.md with conda installation instructions
orbeckst Jan 2, 2024
37d5cd6
Update installation in README.md
orbeckst 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

@IAlibay IAlibay Jan 2, 2024

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Oops sorry for the double post - looks like the previous one got added to a commit instead of the PR.

My question was whether this might conflict with the "from source" comment above.

@orbeckst orbeckst Jan 2, 2024

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Yes, I guess, but the pip installation (which may use wheels) was already misleading. I just changed it into package/source.

```
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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