From 9c3ec0f3903820edd893db882332f6a1a35dbcc6 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Tue, 2 Jan 2024 21:44:44 +0000 Subject: [PATCH] Add conda install instructions (#14) * fix #13 (Add conda install instructions to docs) * update changelog * Update README.md with conda installation instructions (split in package and source installation) --------- Co-authored-by: Oliver Beckstein --- CHANGELOG.md | 3 ++- README.md | 37 ++++++++++++++++++++++----------- docs/source/getting_started.rst | 17 +++++++++++++++ 3 files changed, 44 insertions(+), 13 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index fd6ddd8..1c0d6ee 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -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 diff --git a/README.md b/README.md index ee1a7f9..717732f 100644 --- a/README.md +++ b/README.md @@ -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. @@ -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: @@ -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: ``` diff --git a/docs/source/getting_started.rst b/docs/source/getting_started.rst index 0e0fb48..f0c629f 100644 --- a/docs/source/getting_started.rst +++ b/docs/source/getting_started.rst @@ -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 `_ 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 ~~~~