From ab3feb6668ae1adff3a1bf81204c139cd2fb2bd7 Mon Sep 17 00:00:00 2001 From: Justin Miller Date: Thu, 25 Jul 2024 09:40:04 -0400 Subject: [PATCH 1/2] Updated README and env.yaml to include mpi4py --- README.md | 5 +++-- environment.yaml | 3 ++- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 4152a93b..d6ebf205 100644 --- a/README.md +++ b/README.md @@ -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 From 7cba0200809b1521e4172508d605a0523b56eb13 Mon Sep 17 00:00:00 2001 From: Justin Miller <66532328+Justin-J-Miller@users.noreply.github.com> Date: Thu, 25 Jul 2024 10:05:32 -0400 Subject: [PATCH 2/2] Update README.md Fix DOI on enspara namebadge --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index d6ebf205..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/)