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Update install instructions
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jennyfothergill committed May 3, 2024
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Expand Up @@ -12,29 +12,21 @@ GRiTS is a toolkit for working with coarse-grain systems. It uses [mBuild](https
### Installation
#### Using a container

To use GRiTS in a prebuilt container (using [Singularity](https://singularity.lbl.gov/)), run:
To use GRiTS in a prebuilt container (using [Apptainer](https://apptainer.org/)), run:
```bash
singularity pull docker://ghcr.io/cmelab/grits:0.4.1
singularity exec grits_0.4.1.sif bash
apptainer pull docker://ghcr.io/cmelab/grits:latest
apptainer run grits_latest.sif python
```

**Or** using [Docker](https://docs.docker.com/), run:
```bash
docker pull ghcr.io/cmelab/grits:0.4.1
docker run -it cmelab/grits:0.4.1
docker pull ghcr.io/cmelab/grits:latest
docker run -it cmelab/grits:latest
```

#### Custom install
#### Micromamba install
To create a local environment with [micromamba](https://mamba.readthedocs.io/en/latest/user_guide/micromamba.html)), run:
```bash
micromamba create -f environment.yml
micromamba create grits -f environment.yml
micromamba activate grits
```
With the `grits` environment active, install the package with pip:
```
pip install .
```
And to test your installation, run:
```
pytest
```

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