From dccf27ce7349e1183388b55186808a75f50acb1d Mon Sep 17 00:00:00 2001
From: Justin Miller <66532328+Justin-J-Miller@users.noreply.github.com>
Date: Wed, 11 Sep 2024 12:36:30 -0400
Subject: [PATCH] Updated README and env.yaml to include mpi4py (#238)

* Updated README and env.yaml to include mpi4py

Fix DOI on enspara namebadge
---
 README.md        | 7 ++++---
 environment.yaml | 3 ++-
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/README.md b/README.md
index 4152a93b..71e51b87 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,4 @@
-[![DOI:10.1007/978-3-319-76207-4_15](https://zenodo.org/badge/DOI/10.1063/1.5063794@jcp.2019.MMMK.issue-1.svg)]( https://doi.org/10.1063/1.5063794@jcp.2019.MMMK.issue-1)
+[![DOI:10.1007/978-3-319-76207-4_15](https://zenodo.org/badge/DOI/10.1063/1.5063794.svg)]( https://doi.org/10.1063/1.5063794)
 
 [![Build Status](https://github.com/bowman-lab/enspara/actions/workflows/config.yml/badge.svg)](https://github.com/bowman-lab/enspara/actions/)
 
@@ -20,8 +20,9 @@ Current installation instructions are (using mamba):
 
 ```
 git clone https://github.com/bowman-lab/enspara
-mamba env create -f environment.yaml
 cd enspara
+mamba env create -f environment.yaml
+mamba activate enspara
 pip install -e .
 ```
 
@@ -29,7 +30,7 @@ Alternatively, you can install packages directly:
 
 ```
 git clone https://github.com/bowman-lab/enspara
-mamba create -n enspara -c conda-forge cython numpy mdtraj scipy python=3.12
+mamba create -n enspara -c conda-forge cython numpy mdtraj scipy python=3.12 mpi4py
 mamba activate enspara
 cd enspara
 pip install -e .
diff --git a/environment.yaml b/environment.yaml
index 3ce53e1b..b118313c 100644
--- a/environment.yaml
+++ b/environment.yaml
@@ -10,4 +10,5 @@ dependencies:
   - cython
   - pytest
   - matplotlib
-  - pandas
\ No newline at end of file
+  - pandas
+  - mpi4py