Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Updated README and env.yaml to include mpi4py #238

Merged
merged 2 commits into from
Sep 11, 2024
+6 −4
Merged

Updated README and env.yaml to include mpi4py #238

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
ab3feb6
Updated README and env.yaml to include mpi4py
Justin-J-Miller Jul 25, 2024
7cba020
Update README.md
Justin-J-Miller Jul 25, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 4 additions & 3 deletions README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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/)

Expand All @@ -20,16 +20,17 @@ 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 .
```

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 .
Expand Down
3 changes: 2 additions & 1 deletion environment.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,4 +10,5 @@ dependencies:
- cython
- pytest
- matplotlib
- pandas
- pandas
- mpi4py