Conda/Python Package Process Creation and CI

[mpatrou]

Short description of the changes:

The code includes changes in order to create python wheel and conda package.
Also, the default file paths are updated.

Long description of the changes:

The code adds:

• environment.yaml with conda dependencies
• pyproject.toml
• conda.recipe/meta.yaml
• github actions to create and upload conda packages to anaconda
• folder reorganization and imports updates
• file paths for models/dataset to show default at /SNS/ locations
• VERSION removed

Check list for the pull request

• I have read the [CONTRIBUTING]
• I have read the [CODE_OF_CONDUCT]
• I have added tests for my changes
• I have updated the documentation accordingly

Check list for the reviewer

• I have read the [CONTRIBUTING]
• I have verified the proposed changes
• best software practices
  • all internal functions have an underbar, as is python standard
  • clearly named variables (better to be verbose in variable names)
  • code comments explaining the intent of code blocks
• All the tests are passing
• The documentation is up to date
• code comments added when explaining intent

Manual test for the reviewer

Create and activate the environment

• conda env create
• conda activate inspired-dev

Python wheel

• python -m build --wheel --no-isolation
• check-wheel-contents dist/inspired-*.whl

Conda package

1. create a conda package

• cd conda.recipe
• echo "versioningit $(versioningit ../)"
• CHANNELS="--channel conda-forge --channel pytorch --channel pyg"
• VERSION=$(versioningit ../) conda mambabuild $CHANNELS --output-folder . .
• conda verify noarch/inspired-*.tar.bz2

2. install a local conda package

• conda install noarch/<inspired .tar.bz2 file>

3. start the application

• inspired

References

6827

[cyqjh]

I followed the manual installation procedure. Everything went smoothly. However, when I am at the last step (run inspired), I got the following error message: "OSError: /home/yyc/miniconda3/envs/inspired-dev/lib/python3.11/site-packages/torch_cluster/_version_cpu.so: undefined symbol: _ZN5torch3jit17parseSchemaOrNameERKSs".

[peterfpeterson]

The configuration of the github actions and the conda recipe look reasonable. The packages do indeed build and run through their respective "verify" steps as shown by CI.

I did not attempt to install the package.