add metadata and project tools

.gitignore

@@ -1,2 +1,5 @@
 **/__pycache__
 *.pdf
+*.egg-info
+**/.ipynb_checkpoints
+*.sif

.pre-commit-config.yaml

@@ -0,0 +1,54 @@
+############################
+# Pre-commit configuration #
+############################
+
+# Install via `pip install pre-commit`
+
+# This is run as a precondition to commits, run manually via `pre-commit run`
+
+# When adding new hooks, it may make sense to once run
+# `pre-commit run --all-files` as by default only changed files are checked
+
+# Automatically run before every commit via once running `pre-commit install`
+
+repos:
+- repo: https://github.com/psf/black
+  rev: 23.1.0
+  hooks:
+  - id: black
+    description: The uncompromising code formatter
+- repo: https://github.com/pycqa/isort
+  rev: 5.12.0
+  hooks:
+  - id: isort
+    name: isort (python)
+  - id: isort
+    name: isort (cython)
+    types: [cython]
+  - id: isort
+    name: isort (pyi)
+    types: [pyi]
+- repo: https://github.com/nbQA-dev/nbQA
+  rev: 1.6.3
+  hooks:
+    - id: nbqa-black
+    - id: nbqa-pyupgrade
+      args: [--py36-plus]
+    - id: nbqa-isort
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.4.0
+  hooks:
+  - id: check-yaml
+    description: Check yaml files for parseable syntax
+  - id: check-added-large-files
+    description: Prevent large files from being committed
+  - id: check-merge-conflict
+    description: Check for files that contain merge conflict strings
+  - id: check-symlinks
+    description: Check for symlinks which do not point to anything
+  - id: trailing-whitespace
+    description: Trim trailing whitespaces
+  - id: end-of-file-fixer
+    description: Fix empty lines at ends of files
+  - id: detect-private-key
+    description: Detects the presence of private keys

README.md

@@ -7,3 +7,21 @@ The code builds on https://github.com/vislearn/inn_toy_data/.
 The benchmark was proposed first in the following paper:
 
 Kruse, J., Ardizzone, L., Rother, C., & Köthe, U. (2021). Benchmarking Invertible Architectures on Inverse Problems (arXiv:2101.10763). arXiv. https://doi.org/10.48550/arXiv.2101.10763
+
+## Development
+
+We manage dependencies in `pyproject.toml` and lock them in `requirements.txt` using `pip-compile` from the [pip-tools suite](https://github.com/jazzband/pip-tools). Automated formatting and checks are achieved using `pre-commit`.
+
+TODO: Insert all installation steps with corresponding commands.
+
+For development:
+
+1. Set up a new Python environment
+2. Install dependencies using `pip install -r requirements.txt`
+3. Activate pre-commit hooks using `pre-commit install`
+
+For adding a dependency:
+
+1. Add it to `pyproject.toml`
+2. Run `pip-compile`
+3. Install the updated `requirements.txt` using `pip install -r requirements.txt`

pyproject.toml

@@ -0,0 +1,18 @@
+[project]
+name = "inverse-kinematics-sbi"
+version = "0.0.1"
+dependencies = [
+  "numpy",
+  "scipy",
+  "matplotlib",
+]
+description = "Inverse kinematics benchmarks for simulation-based inference"
+
+[tool.black]
+line-length = 120
+target-version = ["py39", "py310"]
+
+[tool.isort]
+profile = "black"
+line_length = 120
+multi_line_output = 3

requirements.txt

@@ -0,0 +1,34 @@
+#
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
+#
+#    pip-compile
+#
+contourpy==1.2.1
+    # via matplotlib
+cycler==0.12.1
+    # via matplotlib
+fonttools==4.51.0
+    # via matplotlib
+kiwisolver==1.4.5
+    # via matplotlib
+matplotlib==3.9.0
+    # via inverse-kinematics-sbi (pyproject.toml)
+numpy==1.26.4
+    # via
+    #   contourpy
+    #   inverse-kinematics-sbi (pyproject.toml)
+    #   matplotlib
+    #   scipy
+packaging==24.0
+    # via matplotlib
+pillow==10.3.0
+    # via matplotlib
+pyparsing==3.1.2
+    # via matplotlib
+python-dateutil==2.9.0.post0
+    # via matplotlib
+scipy==1.13.0
+    # via inverse-kinematics-sbi (pyproject.toml)
+six==1.16.0
+    # via python-dateutil