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46 changes: 46 additions & 0 deletions CONTRIBUTING.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,46 @@
# Contributing

Contributions to the PEtab SciML test suite are welcome. Please either:

- (Preferred) open a
[pull request](https://github.com/sebapersson/petab_sciml_testsuite/pulls) (drafts
welcome) adding one or more test cases.
- Or open an [issue](https://github.com/sebapersson/petab_sciml_testsuite/issues) describing
the missing coverage.

## Adding a new test case

To add a new test case, create a subdirectory in the relevant suite under `test_cases/`,
named with the next three-digit ID (e.g., `003`). Include a short README describing what the
test covers. Most test files should be generated automatically using utility functions from
this repository’s associated Julia library. We use Julia for its strong SciML ecosystem and
mature tooling for computing reference gradients (high-order finite-difference methods). To
install this Julia library, with Julia ≥1.10, from the root directory of repository start
Julia and run:

```julia
import Pkg; Pkg.instantiate()
```

Which files to add depends on the test type.

For **ML model import tests**, provide both `net.jl` and `net.py` script. The `net.jl`
script should generate the test inputs, ML parameters, expected outputs, and
`solutions.yaml`. The `net.py` script should create the PEtab SciML ML-model YAML file and
checks consistency with the ML model used to produce the Julia reference outputs. This
ensures the case is importable in both Python (e.g., PyTorch/Equinox) and Julia, aligning
with the goal that the PEtab SciML YAML is exchangeable across ecosystems. An example can be
found
[here](https://github.com/sebapersson/petab_sciml_testsuite/tree/main/test_cases/net_import/001).

For **PEtab SciML import problem tests**, provide a `create.jl` script. It should generate
the PEtab problem files and the reference values. For the PEtab problem files, the mapping
and hybridisation PEtab tables must be provided manually, the other components can be
selected from predefined assets (`assets/` for SBML models, ML-model YAMLs, ML parameters,
and array inputs) and defaults in `src/` (new values can be added if needed). For the
reference values, include an `llh_id` that maps to a likelihood implementation in
`src/test_values/nllh/`. Because these SciML problems are not analytically solvable, the
likelihood must be implemented explicitly. An example can be found
[here](https://github.com/sebapersson/petab_sciml_testsuite/tree/main/test_cases/hybrid/001).

**Initialization tests** are specified similarly to PEtab SciML import problem.
20 changes: 20 additions & 0 deletions LICENSE
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MIT License

Copyright (c) 2026, PEtab - an SBML and TSV-based data format for parameter estimation
problems in systems biology
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TODO

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TODO?

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Or rather, to update now, since it says PEtab instead of PEtab SciML test suite

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Ahh yes, good point!


Permission is hereby granted, free of charge, to any person obtaining a copy of this
software and associated documentation files (the "Software"), to deal in the Software
without restriction, including without limitation the rights to use, copy, modify, merge,
publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons
to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or
substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED,
INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR
PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE
FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR
OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
DEALINGS IN THE SOFTWARE.
47 changes: 0 additions & 47 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -109,50 +109,3 @@ memory access). For example, for images PyTorch expects `(C, H, W)`, whereas Jul
`(H, W, C)`; accordingly, test case 018 sets `input_order_py = (C, H, W)` and
`input_order_jl = (H, W, C)`. If you add an importer for another language (e.g., R), provide
the corresponding input/output orders in `solutions.yaml` for the ML import tests.

## Contributing

Contributions to the PEtab SciML test suite are welcome. Please either:

- (Preferred) open a
[pull request](https://github.com/sebapersson/petab_sciml_testsuite/pulls) (drafts
welcome) adding one or more test cases.
- Or open an [issue](https://github.com/sebapersson/petab_sciml_testsuite/issues) describing
the missing coverage.

### Adding a new test case

To add a new test case, create a subdirectory in the relevant suite under `test_cases/`,
named with the next three-digit ID (e.g., `003`). Include a short README describing what the
test covers. Most test files should be generated automatically using utility functions from
this repository’s associated Julia library. We use Julia for its strong SciML ecosystem and
mature tooling for computing reference gradients (high-order finite-difference methods). To
install this Julia library, with Julia ≥1.10, from the root directory of repository start
Julia and run:

```julia
import Pkg; Pkg.instantiate()
```

Which files to add depends on the test type.

For **ML model import tests**, provide both `net.jl` and `net.py` script. The `net.jl`
script should generate the test inputs, ML parameters, expected outputs, and
`solutions.yaml`. The `net.py` script should create the PEtab SciML ML-model YAML file and
checks consistency with the ML model used to produce the Julia reference outputs. This
ensures the case is importable in both Python (e.g., PyTorch/Equinox) and Julia, aligning
with the goal that the PEtab SciML YAML is exchangeable across ecosystems. An example can be
found
[here](https://github.com/sebapersson/petab_sciml_testsuite/tree/main/test_cases/net_import/001).

For **PEtab SciML import problem tests**, provide a `create.jl` script. It should generate
the PEtab problem files and the reference values. For the PEtab problem files, the mapping
and hybridisation PEtab tables must be provided manually, the other components can be
selected from predefined assets (`assets/` for SBML models, ML-model YAMLs, ML parameters,
and array inputs) and defaults in `src/` (new values can be added if needed). For the
reference values, include an `llh_id` that maps to a likelihood implementation in
`src/test_values/nllh/`. Because these SciML problems are not analytically solvable, the
likelihood must be implemented explicitly. An example can be found
[here](https://github.com/sebapersson/petab_sciml_testsuite/tree/main/test_cases/hybrid/001).

**Initialization tests** are specified similarly to PEtab SciML import problem.