vEcoli 1.1.0.post1
Whole Cell E. coli Model
Requires Python: ==3.12.9

# Vivarium *E. coli*

![vivarium](doc/_static/ecoli_master_topology.png)

## Background

Vivarium *E. coli* (vEcoli) is a port of the Covert Lab's 
[E. coli Whole Cell Model](https://github.com/CovertLab/wcEcoli) (wcEcoli)
to the [Vivarium framework](https://github.com/vivarium-collective/vivarium-core).
Its main benefits over the original model are:

1. **Modular processes:** easily add/remove processes that interact with
    existing or new simulation state
2. **Unified configuration:** all configuration happens through JSON files,
    making it easy to run simulations/analyses with different options
3. **Parquet output:** simulation output is in a widely-supported columnar
    file format that enables fast, larger-than-RAM analytics with DuckDB
4. **Google Cloud support:** workflows too large to run on a local machine
    can be easily run on Google Cloud

As in wcEcoli, [raw experimental data](reconstruction/ecoli/flat) is first processed
by the parameter calculator or [ParCa](reconstruction/ecoli/fit_sim_data_1.py) to calculate 
model parameters (e.g. transcription probabilities). These parameters are used to configure
[processes](ecoli/processes) that are linked together into a
[complete simulation](ecoli/experiments/ecoli_master_sim.py).

## Setup

> **Note:** The following instructions assume a local Linux or MacOS system. Windows users can
> attempt to follow the same steps after setting up 
> [Windows Subsystem for Linux](https://learn.microsoft.com/en-us/windows/wsl/install). Refer to the following pages for non-local setups:
> [Sherlock](https://covertlab.github.io/vEcoli/hpc.html#sherlock),
> [other HPC cluster](https://covertlab.github.io/vEcoli/hpc.html#other-clusters),
> [Google Cloud](https://covertlab.github.io/vEcoli/gcloud.html).

### Prerequisites

If your system has git, curl (or wget), and a C compiler
(e.g. clang, gcc), proceed to the next section.

On Ubuntu/Debian, apt can be used to install all three prerequisites:

    sudo -s eval 'apt update && apt install -y git curl clang'

On MacOS, curl is preinstalled and git and clang come with the Xcode Command Line Tools:

    xcode-select --install

> **Warning:** If you used Apple's migration wizard to transfer your data from an
> Intel-based (released pre-2020) to a newer Mac, open "System Information" and
> click "Applications" in the left side menu. Sort by "Kind" and look for any "Intel"
> applications. For best performance and compatibility, we recommend uninstalling
> and reinstalling those apps, if possible. You likely will need to do the same for
> any installed developer apps like Homebrew, etc. Lastly, if you see a message in
> your terminal about changing the default shell to zsh, we recommend running the
> listed command to do so ([detailed instructions](https://support.apple.com/en-us/102360)).

### Installation

1. Clone the repository:

```
git clone https://github.com/CovertLab/vEcoli.git
```

> **Tip:** You can specify a directory to clone into after the
> URL of the repository. Otherwise, the above command will clone into
> a new directory called `vEcoli` in your current directory. To speed up
> the clone and save disk space, add `--filter=blob:none` to the command.

2. [Follow these "Standalone installer" instructions](https://docs.astral.sh/uv/getting-started/installation/)
to install `uv`, our Python package and project manager of choice.
   
3. Close and reopen your terminal.

4. Navigate into the cloned repository and use `uv` to install the model:

```
# Navigate into cloned repository ("vEcoli", by default)
cd vEcoli
# Install base and dev dependencies (see pyproject.toml)
uv sync --frozen --extra dev
# Install pre-commit hook that runs ruff linter before every commit
uv run pre-commit install
```

> **Tip:** If uv is not connecting to the venv correctly, or you are running into an error with the 
> `uv run pre-commit install` step, try running `rm -rf .venv` to remove the venv, then run 
> `uv sync --frozen --extra dev` followed by `uv run pre-commit install` to reinstall the venv.

5. Install `nextflow` [following these instructions](https://www.nextflow.io/docs/latest/install.html).
If your system has `wget` but not `curl`, replace `curl` in the commands
with `wget -qO-`. If you choose to install Java with SDKMAN!, after
the Java installation finishes, close and reopen your terminal before
continuing with the `nextflow` installation steps.

> **Tip:** If any step in the `nextflow` installation fails,
> try rerunning a few times to see if that fixes the issue.

6. Navigate back to the cloned repository and add the `uvenv` alias to your shell configuration:

```
# Navigate back to cloned repository ("vEcoli", by default)
cd vEcoli
# Add uvenv alias to shell config (e.g. .bashrc, .zshrc, etc.)
echo -e "\nalias uvenv='uv run --env-file $(pwd)/.env --project $(pwd)'" >> $HOME/.$(basename $SHELL)rc
```

7. Close and reopen your terminal.

8. (optional) For PyCharm integration, follow
[these instructions](https://covertlab.github.io/vEcoli/pycharm.html).
For VS Code integration, select the interpreter located at `.venv/bin/python`
inside the cloned repository following
[these instructions](https://code.visualstudio.com/docs/python/environments#_working-with-python-interpreters).

9. If you are a member of the Covert Lab, ask to be added to the GitHub organization
and [set up SSH authentication](https://docs.github.com/en/authentication/connecting-to-github-with-ssh/generating-a-new-ssh-key-and-adding-it-to-the-ssh-agent).
Then, in a terminal inside your cloned repository, run:

```
git remote set-url origin git@github.com:CovertLab/vEcoli
```

## Test Installation

From the top-level of the cloned repository, run:

    uvenv runscripts/workflow.py --config configs/test_installation.json

Ignore the following warning on macOS:

    WARN: Task runtime metrics are not reported when using macOS without a container engine

> **Note:** Local installations should always use `uvenv` to run scripts instead of `python`. To start
> a Python shell, use `uvenv python` or `uvenv ipython`.

This will run the following basic simulation workflow, saving all output to `out/test_installation`:

1. Run the [parameter calculator](runscripts/parca.py) to generate simulation data.
2. Run the [simulation](ecoli/experiments/ecoli_master_sim.py) for a single generation.
3. [Analyze simulation output](runscripts/analysis.py) by creating a
[mass fraction plot](ecoli/analysis/single/mass_fraction_summary.py).

The percentage displayed for each step only changes when inidividual tasks in
that step complete. For example, the parameter calculator step is a single task,
so its percentage will go from 0 to 100 when it completes.

The full workflow takes about 10 minutes to run on a MacBook Air (2022, M2). If the
Nextflow workflow completes with no errors, navigate to the following folder inside
the cloned repository using a file browser and open `mass_fraction_summary.html` to
inspect the mass fraction summary plot for the simulation you just ran:

    out/test_installation/analyses/variant=0/lineage_seed=0/generation=1/agent_id=0/plots

## Documentation
The documentation is located at [https://covertlab.github.io/vEcoli/](https://covertlab.github.io/vEcoli/)
and contains more information about the model architecture, output,
and workflow configuration.

If you encounter an issue not addressed by the docs, feel free to create a GitHub issue, and we will
get back to you as soon as we can.