Directoins for running locally or on Colab

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Eric 2026-03-18 14:26:45 -06:00
commit 6bf350fd10

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@ -10,14 +10,38 @@ See the accompanying manual, *Really Simple Molecular Dynamics with Python*, for
## Getting started
### 1. Clone the repository
There are two ways to run SimpleMD: using Google Colab (no installation required) or running locally on your own machine.
### Option A: Google Colab (recommended for getting started quickly)
[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/emfurst/SimpleMD/blob/main/MDsim.ipynb)
Click the badge above to open `MDsim.ipynb` directly in Google Colab. All required packages (`numpy`, `numba`, `matplotlib`) are pre-installed in Colab.
You will need to clone the repository in your first notebook cell so that the simulation code is available:
```python
!git clone https://github.com/emfurst/SimpleMD.git
%cd SimpleMD
```
Then proceed with the notebook as described in the manual.
### Option B: Run locally
You will need the following installed on your computer:
- **Python 3** (3.10 or later recommended) — download from [python.org](https://www.python.org/downloads/)
- **Git** — download from [git-scm.com](https://git-scm.com/downloads)
#### 1. Clone the repository
```bash
git clone https://lem.che.udel.edu/git/furst/SimpleMD.git
cd SimpleMD
```
### 2. Create a Python virtual environment
#### 2. Create a Python virtual environment
Create and activate a virtual environment using Python's built-in `venv` module:
@ -31,13 +55,13 @@ On Windows, activate with:
.venv\Scripts\activate
```
### 3. Install dependencies
#### 3. Install dependencies
```bash
pip install numpy numba matplotlib jupyter
```
### 4. Run the simulation
#### 4. Run the simulation
Launch Jupyter and open `MDsim.ipynb`: