From de3fd27de0dd86a28c0cb81411752bddf6496fda Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Mon, 7 Nov 2022 12:56:48 -0700 Subject: [PATCH] add pip installation instructions (PyPi) - explain package name is alchemistry-flamel - installation - uninstallation --- README.md | 29 ++++++++++++++++++++++++++--- 1 file changed, 26 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 7d46e15..2bc317d 100644 --- a/README.md +++ b/README.md @@ -13,13 +13,36 @@ of the now unsupported [alchemical-analysis](https://github.com/MobleyLab/alchem ## Installation -Clone flamel and install +The package containing `flamel` is called **alchemistry-flamel**. The +latest release can be installed with `pip` or alternatively, install +from source. Both methods are explained below. + +### `pip` +*flamel* is available from the Python Package index (PyPi) under the +name **alchemistry-flamel** and can be installed with +```shell +pip install alchemistry-flamel +``` +The installed package makes the `flamel` script available. + + +### From sources +Clone the *flamel* repository https://github.com/alchemistry/flamel +and install with `pip` ```shell git clone git@github.com:alchemistry/flamel.git -cd flamel -pip install . +pip install flamel/ ``` +### Uninstalling +If you want to remove *flamel* after having it installed with `pip`, +run +```shell +pip uninstall alchemistry-flamel +``` +to delete `flamel` and its associated files. + + ## Usage The analysis can be invoked with the following command