summerschool_simtech_2023/material/1_mon/envs/envs_handout.qmd
behinger (s-ccs 001) 34f9b27c1e second lecture
2023-09-13 12:30:49 +00:00

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---
# Environments
### What is a environment**
- A list of "installed" packages^[libraries, dlls, .so etc.] at certain versions
- sometimes includes the operation system
### **Reproducible** vs. **Replicable**
Reproducible: Someone else can get the same results given your code + data
Replicable: Someone else can repeat the whole study on new data
### Why do I need it?
- Version control
- managing multiple projects
- testing out things
- your Toolbox needs other packages than e.g. your test-environemnt
- Reproducibility
- other researchers want to know what packages to install
- Collaboration
- you want to work on the same data / codebase
## Environemnts in Julia
Every folder with an `Project.toml` file has it's own environment (see below)
The "base" environment is active by default:
``` julia
(@v1.9) pkg>
```
Keep this as empty+tidy as possible!
Tip: (you could also start julia by `julia --project="."`)
### Typical commands
##### `activate`
Use `activate .` or `activate ./path/to` creates a new `Project.toml` in the selected folder (`.` means current folder), or activates it, if it already exists.
##### `status` (`st`)
Shows the currently installed packages
##### `add`
Multiple ways to add packages to the `Project.toml`:
- `add UnicodePlots`
- `add https://github.com/JuliaPlots/UnicodePlots.jl`
- specify branch: `add UnicodePlots#unicodeplots-docs`
- specify version `add UnicodePlots@3.3`
- `add ./path/to/localPackage`
::: callout-note
Folders have to be git-repositories, see below. Probably better use `develop`
:::
##### `remove` (`rm`)
remove package from `Project.toml` (not from `~/.julia`, use `gc` - garbage collect for this)
##### `develop`
- `dev --local UnicodePlots`
- `dev ./Path/To/LocalPackage/`
::: callout-note
You can't select a branch with `dev` and need to do it manually
:::
::: callout-note
You are asking for the difference of `dev ./Path/Package` and `add ./Path/Package`? Good question! `dev` will always track the actual content of the folder - whereas `add` will make a "snapshot" of the last commit in that folder (has to be an git for `add`!). And you have to use `]up` to actually update to new changes
:::
##### `pin` / `free`
You can pin versions of packages, so that they are not updated. Unpin with `free` - also undo `develop` by using `free`
##### `instantiate` / `resolve`
`instantiate` setup all dependencies in the given `Project.toml`+`Manifest.toml`
`resolve` update the `Manifest.toml` to respect the local setup
# Project vs. Package
| | Project | Package |
| --- | --- | ---- |
| installable/reuse? | :white_check_mark: | :negative_squared_cross_mark: |
| should be reproducible | :white_check_mark: | :negative_squared_cross_mark: |
| produces something? | :white_check_mark: | :negative_squared_cross_mark: |
| compatabilities declared? | :negative_squared_cross_mark: | :white_check_mark: |
| formal requirements in julia? | :negative_squared_cross_mark: | :white_check_mark: |
## `Project.toml` & `Manifest.toml`
#### 📄Project.toml
The "big picture": keeps track of user-added dependencies (+ compatabilities + header)
```
[deps]
PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
RCall = "6f49c342-dc21-5d91-9882-a32aef131414"
```
#### 📄Manifest.toml
The "details": keeps track of all versions of all dependencies, and dependencies of dependencies
```
julia_version = "1.9.2"
[[deps.AbstractPlutoDingetjes]]
deps = ["Pkg"]
git-tree-sha1 = "8eaf9f1b4921132a4cff3f36a1d9ba923b14a481"
uuid = "6e696c72-6542-2067-7265-42206c756150"
version = "1.1.4"
[[deps.ArgTools]]
uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f"
version = "1.1.1"
[[deps.BibInternal]]
git-tree-sha1 = "3a760b38ba8da19e64d29244f06104823ff26f25"
uuid = "2027ae74-3657-4b95-ae00-e2f7d55c3e64"
version = "0.3.4"
[...]
```
## Packages in Julia
Several thousand packages exist in Julia already. Take a thorough look before starting something new!
### Minimal requirements for `]add` to work
Minimal structure
One git-repository containing:
- `./src/MyStatsPackage.jl`
- (`module MyStatsPackage`)
- `./Project.toml`
- `name = "MyStatsPackage"`
- `uuid ="b4cd1eb8-1e24-11e8-3319-93036a3eb9f3"`
- (`[compat]` entries)
- (`version= "0.1.0"`)
### Additional requirements to register
Julia supports many registries (you can host your own!), which are just fancy GITs that index what version is available at what git-url for each registered package.
The default registry is [JuliaRegistries/General](https://github.com/JuliaRegistries/General).
[To register at the general registiry, you need additionally:](https://juliaregistries.github.io/RegistryCI.jl/stable/guidelines/):
- `[compat]` entries for all dependencies
- a `version=`
- a supported license
- Some restrictions on the name (e.g. nothing with `Julia`, only ASCII, etc.)
## Let's generate our first package!
```julia
] generate MyStatsPackage
```
### Adding dependencies
```julia
]activate ./path/to/MyStatsPackage
]add UnicodePlots
]compat # <1>
```
1. let's directly add a compat entry for UnicodePlots
### Semantic Versioning
Following `semver` - three parts:
`v2.7.5`
means:
- **Major** 2
- **Minor** 7
- **Bugfix** 5
Bump **Major** if you propose backward-breaking changes
Bump **Minor** if you only introduce new features
Bump **Bugfix** if you, well, fix bugs
**Special case:**
`v0.37.1`
Means package is in development and not stable.
Bump **Major** if you release it
Bump **Minor** for breaking changes
Bump **Bugfix** if you fix bugs or release new features
### Compat entries
compat entries define with what versions your package is compatible with
```julia
[compat]
AllMinorReleases1 = "1" # <1>
AllMinorReleases2 = "1.5" #<2>
AllMinorReleases3 = "1.5.3" #<3>
ExactPackage = "=1.5.6" #<4>
MultiVersionexample = "0.5,1.2,2"
DevelopPackage = "0.2.3" # <5>
```
1. [1.0.0-2)
2. [1.5.0-2)
3. [1.5.3-2)
4. [1.5.6]
5. [0.2.3 - 0.3)
As you can see, develop version (`version < 1`) are treated a bit special in Julia, and different to `semver`. [Read more here](https://pkgdocs.julialang.org/v1/compatibility/#compat-pre-1.0)
::: callout-warning
keep the compat list in alphabetical order - github-actions might behave very strange else.
:::
## Projects in Julia
Formally, projects don't have specific requirements. You should activate an environment (`Project.toml`+`Manifest.toml`) in the main folder though. I recommend the following minimal structure:
- `./src/` - all functions should go there
- `./scripts/` - all actual scripts should go here,
- `./README.md` - Write what this is about, who you are etc.
- `./Project.toml` - Your explicit dependencies
- `./Manifest.toml` - Your implicit dependencies + versions <-- this makes it reproducible!
::: callout-tip
One recommendation is to use `DrWatson.initialize_project([path])` to start a new project - it will generate a nice folder structure + provide some other helpful `DrWatson.jl` features.
(click the following tipp to expand the full datastructure)
:::
:::{.callout-tip collapse="true"}
```
│projectdir <- Project's main folder. It is initialized as a Git
│ repository with a reasonable .gitignore file.
├── _research <- WIP scripts, code, notes, comments,
│ | to-dos and anything in an alpha state.
│ └── tmp <- Temporary data folder.
├── data <- **Immutable and add-only!**
│ ├── sims <- Data resulting directly from simulations.
│ ├── exp_pro <- Data from processing experiments.
│ └── exp_raw <- Raw experimental data.
├── plots <- Self-explanatory.
├── notebooks <- Jupyter, Weave or any other mixed media notebooks.
├── papers <- Scientific papers resulting from the project.
├── scripts <- Various scripts, e.g. simulations, plotting, analysis,
│ │ The scripts use the `src` folder for their base code.
│ └── intro.jl <- Simple file that uses DrWatson and uses its greeting.
├── src <- Source code for use in this project. Contains functions,
│ structures and modules that are used throughout
│ the project and in multiple scripts.
├── README.md <- Optional top-level README for anyone using this project.
├── .gitignore <- by default ignores _research, data, plots, videos,
│ notebooks and latex-compilation related files.
├── Manifest.toml <- Contains full list of exact package versions used currently.
└── Project.toml <- Main project file, allows activation and installation.
Includes DrWatson by default.
```
:::