From c10bb0b033ad9a68271e9f0f45684942f0cf4d12 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Fri, 29 Dec 2023 02:21:52 +0000 Subject: [PATCH 1/4] Add conda install instructions --- docs/source/getting_started.rst | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) 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 ~~~~ From 8969f65f5a2f6df365c27cbd6750f568c08c2338 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Fri, 29 Dec 2023 02:24:49 +0000 Subject: [PATCH 2/4] changelog --- CHANGELOG.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0505352..42c5669 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -19,10 +19,10 @@ The rules for this file: ## [Unreleased] ### Authors - +- IAlibay ### Added - +- Added conda-forge install instruction to docs (PR #14) ### Fixed From d23b9cd55be4562e0b1ca80095f3702949a82cce Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Tue, 2 Jan 2024 14:17:35 -0700 Subject: [PATCH 3/4] Update README.md with conda installation instructions --- README.md | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/README.md b/README.md index ee1a7f9..91bc521 100644 --- a/README.md +++ b/README.md @@ -38,6 +38,19 @@ for `pip`. Ensure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) installed. +##### From conda-forge + +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 +``` + +##### From source inside a conda ennvironment Create a virtual environment and activate it: ``` From 37d5cd6c81bd7e4a248a24fb7d267c7076971739 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Tue, 2 Jan 2024 14:26:18 -0700 Subject: [PATCH 4/4] Update installation in README.md split in package and source installation --- README.md | 44 ++++++++++++++++++++++---------------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/README.md b/README.md index 91bc521..717732f 100644 --- a/README.md +++ b/README.md @@ -25,20 +25,11 @@ 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 - -To build PathSimAnalysis from source, -we highly recommend using virtual environments. -If possible, we strongly recommend that you use -[Anaconda](https://docs.conda.io/en/latest/) as your package manager. -Below we provide instructions both for `conda` and -for `pip`. - -#### With conda +### 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. -##### From conda-forge You can install [pathsimanalysis from the conda-forge channel](https://anaconda.org/conda-forge/pathsimanalysis) with ``` @@ -50,7 +41,26 @@ or alternatively with `mamba` if you have it installed: mamba install -c conda-forge pathsimanalysis ``` -##### From source inside a conda ennvironment +#### 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. +If possible, we strongly recommend that you use +[Anaconda](https://docs.conda.io/en/latest/) as your package manager. +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: ``` @@ -85,16 +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: ```