From 974b9cddff8edcd1773631283962dd88f163a3ad Mon Sep 17 00:00:00 2001 From: "J. George" Date: Thu, 25 Apr 2024 20:59:31 -0700 Subject: [PATCH] Add more details to the installation guide (#810) * Update install.md * Update docs/user/install.md * link to pyproject and document 2 more options --------- Co-authored-by: Janosh Riebesell --- docs/user/install.md | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/docs/user/install.md b/docs/user/install.md index 60dd7d5e36..781dd2d9fd 100644 --- a/docs/user/install.md +++ b/docs/user/install.md @@ -175,6 +175,16 @@ To install the packages run: pip install atomate2 ``` +If you would like to use more specialized capabilities of `atomate2` such as the phonon, Lobster or force field workflows, you would need to run one of + +```bash +pip install atomate2[phonons] +pip install atomate2[lobster] +pip install atomate2[forcefields] +``` + +See [`pyproject.toml`](https://github.com/materialsproject/atomate2/blob/main/pyproject.toml) for all available optional dependency sets. More detailed instructions can be found under [dev installation](../dev/dev_install.md). + ## Configure calculation output database The next step is to configure your MongoDB database that will be used to store