From fbd71e3594d0887ef129e28f0f47afa64e3fec80 Mon Sep 17 00:00:00 2001 From: "andrew.abimansour" Date: Thu, 25 Apr 2024 22:49:37 -0500 Subject: [PATCH 1/3] remove template info --- pyproject.toml | 7 ------- 1 file changed, 7 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index cddcfc6..c965c11 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,11 +1,4 @@ # Core package and development configuration. -# For more information on how to edit dependencies, -# view the README of https://github.com/stxinsite/private-python-library-template -# -# This configuration was originally generated by the template at -# https://github.com/stxinsite/private-python-library-template -# Consider making pyproject.toml changes to the template if they apply -# to other packages. # Build system dependencies ---------- From 1a4059c87f5214016ba8cb49e6341bb98c6923af Mon Sep 17 00:00:00 2001 From: "andrew.abimansour" Date: Thu, 25 Apr 2024 22:49:47 -0500 Subject: [PATCH 2/3] improve install instructions --- README.md | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/README.md b/README.md index c2094b0..6be45ef 100644 --- a/README.md +++ b/README.md @@ -43,6 +43,17 @@ For full documentation, click [here](https://tbereau.github.io/auto_martini/docs The `main` branch is now fully compatible with Python 3. For the original Python2-based version of the code used in the JCTC 2015 paper, see [branch original_jctc2015](https://github.com/tbereau/auto_martini/tree/original_jctc2015). ## Installation + +### Installation with pip +You can install auto_martini with pip by running the following command from the source directory: +```bash +pip install . +``` +If you do not wish to clone the repo, you can instead run: +```bash +pip install git+https://github.com/tbereau/auto_martini +``` + ### Installation with poetry You can install auto_martini with [poetry](https://python-poetry.org) by running the following command from the source directory: ```bash @@ -67,6 +78,10 @@ Finally activate your conda envrionment via: ``` conda activate YOURENV ``` +Now you can install the pkg with pip by running from the source directory: +``` +pip install . +``` To exit the environment, simply run `conda deactivate`. ## Testing From 4e4dfd054c194ce5ded2bab0251041d92a23758b Mon Sep 17 00:00:00 2001 From: Andrew Abi-Mansour Date: Sat, 27 Apr 2024 11:41:49 -0500 Subject: [PATCH 3/3] improve conda install instructions --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 6be45ef..7554610 100644 --- a/README.md +++ b/README.md @@ -72,8 +72,9 @@ conda-lock -f pyproject.toml -k explicit --filename-template auto_martini-py3.1 ``` This generates a conda lock file which you can use to create a new conda virtual environment: ``` -conda create --name YOURENV --file auto_martini-py3.11.conda.lock +conda create --name YOURENV --file auto_martini-py3.11.conda.lock ``` +`YOURENV` is the name of your conda env, and the lock filename can change depending on the python interpreter version. Finally activate your conda envrionment via: ``` conda activate YOURENV