Switch to pyproject.toml for builds (#3002)

Summary:
Pull Request resolved: #3002

Replicates D79678941 for BoTorch.

A key change is that `ALLOW_LATEST_GPYTORCH_LINOP` option is removed and replaced with `>=` requirements for these dependencies.

Reviewed By: Balandat

Differential Revision: D81728068

fbshipit-source-id: 8370307a2802c83b67f6e0b4d7523342542775f3

Author: saitcakmak

.github/workflows/docs.yml

@@ -27,8 +27,6 @@ jobs:
       with:
         python-version: "3.13"
     - name: Install dependencies
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         uv pip install git+https://github.com/cornellius-gp/linear_operator.git
         uv pip install git+https://github.com/cornellius-gp/gpytorch.git

.github/workflows/nightly.yml

@@ -34,8 +34,6 @@ jobs:
       with:
         python-version: "3.13"
     - name: Install dependencies
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         uv pip install --pre torch --index-url https://download.pytorch.org/whl/nightly/cpu
         uv pip install git+https://github.com/cornellius-gp/linear_operator.git
@@ -49,13 +47,9 @@ jobs:
         no_local_version=$(python -m setuptools_scm | cut -d "+" -f 1)
         echo "SETUPTOOLS_SCM_PRETEND_VERSION=${no_local_version}" >> $GITHUB_ENV
     - name: Build packages (wheel and source distribution)
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         python -m build --sdist --wheel
     - name: Verify packages
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         ./scripts/verify_py_packages.sh
     - name: Deploy to Test PyPI

.github/workflows/publish_website.yml

@@ -57,8 +57,6 @@ jobs:
         uv pip install git+https://github.com/cornellius-gp/linear_operator.git
         uv pip install git+https://github.com/cornellius-gp/gpytorch.git
     - name: Install dependencies
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         uv pip install ."[dev, tutorials]"
     - if: ${{ inputs.new_version }}

.github/workflows/reusable_test.yml

@@ -38,8 +38,6 @@ jobs:
         uv pip install .[test]
     - name: Install dependencies with latest PyTorch & GPyTorch
       if: ${{ inputs.use_latest_pytorch_gpytorch }}
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         uv pip install --pre torch --index-url https://download.pytorch.org/whl/nightly/cpu
         uv pip install git+https://github.com/cornellius-gp/linear_operator.git

.github/workflows/reusable_tutorials.yml

@@ -47,16 +47,13 @@ jobs:
     - if: ${{ inputs.use_stable_pytorch_gpytorch }}
       name: Install min required PyTorch, GPyTorch, and linear_operator
       run: |
-        python setup.py egg_info
-        req_txt="botorch.egg-info/requires.txt"
-        min_torch_version=$(grep '\btorch[>=]=' ${req_txt} | sed 's/[^0-9.]//g')
-        min_gpytorch_version=$(grep '\bgpytorch[>=]=' ${req_txt} | sed 's/[^0-9.]//g')
-        min_linear_operator_version=$(grep '\blinear_operator[>=]=' ${req_txt} | sed 's/[^0-9.]//g')
+        # Extract minimum versions from pyproject.toml
+        min_torch_version=$(grep '"torch>=' pyproject.toml | sed 's/.*"torch>=\([^"]*\)".*/\1/')
+        min_gpytorch_version=$(grep '"gpytorch>=' pyproject.toml | sed 's/.*"gpytorch>=\([^"]*\)".*/\1/')
+        min_linear_operator_version=$(grep '"linear_operator>=' pyproject.toml | sed 's/.*"linear_operator>=\([^"]*\)".*/\1/')
         uv pip install "numpy<2"  # Numpy >2.0 is not compatible with PyTorch <2.2.
         uv pip install "torch==${min_torch_version}" "gpytorch==${min_gpytorch_version}" "linear_operator==${min_linear_operator_version}" torchvision
     - name: Install BoTorch with tutorials dependencies
-      env:
-        ALLOW_LATEST_GPYTORCH_LINOP: true
       run: |
         uv pip install .[tutorials]
     - if: ${{ inputs.smoke_test }}

.github/workflows/test_stable.yml

@@ -34,14 +34,12 @@ jobs:
         python-version: ${{ matrix.python-version }}
     - name: Install dependencies
       run: |
-        uv pip install setuptools  # Needed for next line on Python 3.13.
-        python setup.py egg_info
-        req_txt="botorch.egg-info/requires.txt"
-        min_torch_version=$(grep '\btorch[>=]=' ${req_txt} | sed 's/[^0-9.]//g')
+        # Extract minimum versions from pyproject.toml
+        min_torch_version=$(grep '"torch>=' pyproject.toml | sed 's/.*"torch>=\([^"]*\)".*/\1/')
         # The earliest PyTorch version on Python 3.13 available for all OS is 2.6.0.
         min_torch_version="$(if ${{ matrix.python-version == '3.13' }}; then echo "2.6.0"; else echo "${min_torch_version}"; fi)"
-        min_gpytorch_version=$(grep '\bgpytorch[>=]=' ${req_txt} | sed 's/[^0-9.]//g')
-        min_linear_operator_version=$(grep '\blinear_operator[>=]=' ${req_txt} | sed 's/[^0-9.]//g')
+        min_gpytorch_version=$(grep '"gpytorch>=' pyproject.toml | sed 's/.*"gpytorch>=\([^"]*\)".*/\1/')
+        min_linear_operator_version=$(grep '"linear_operator>=' pyproject.toml | sed 's/.*"linear_operator>=\([^"]*\)".*/\1/')
         uv pip install "numpy<2"  # Numpy >2.0 is not compatible with PyTorch <2.2.
         uv pip install "torch==${min_torch_version}" "gpytorch==${min_gpytorch_version}" "linear_operator==${min_linear_operator_version}"
         uv pip install .[test]

README.md

@@ -56,8 +56,8 @@ Optimization simply use Ax.
 **Installation Requirements**
 - Python >= 3.10
 - PyTorch >= 2.0.1
-- gpytorch == 1.14
-- linear_operator == 0.6
+- gpytorch >= 1.14
+- linear_operator >= 0.6
 - pyro-ppl >= 1.8.4
 - scipy
 - multiple-dispatch
@@ -86,13 +86,11 @@ conda install botorch -c gpytorch -c conda-forge
 
 If you would like to try our bleeding edge features (and don't mind potentially
 running into the occasional bug here or there), you can install the latest
-development version directly from GitHub. If you want to also install the
-current `gpytorch` and `linear_operator` development versions, you will need
-to ensure that the `ALLOW_LATEST_GPYTORCH_LINOP` environment variable is set:
+development version directly from GitHub. You may also want to install the
+current `gpytorch` and `linear_operator` development versions:
 ```bash
 pip install --upgrade git+https://github.com/cornellius-gp/linear_operator.git
 pip install --upgrade git+https://github.com/cornellius-gp/gpytorch.git
-export ALLOW_LATEST_GPYTORCH_LINOP=true
 pip install --upgrade git+https://github.com/pytorch/botorch.git
 ```
 
@@ -117,7 +115,6 @@ pip install -e .
 ```bash
 git clone https://github.com/pytorch/botorch.git
 cd botorch
-export ALLOW_BOTORCH_LATEST=true
 pip install -e ".[dev, tutorials]"
 ```
 

pyproject.toml

@@ -2,6 +2,80 @@
 requires = ["setuptools", "setuptools_scm[toml]", "wheel"]
 build-backend = "setuptools.build_meta"
 
+[project]
+name = "botorch"
+description = "Bayesian Optimization in PyTorch"
+authors = [{name = "Meta Platforms, Inc."}]
+license = "MIT"
+license-files = ["LICENSE"]
+readme = "README.md"
+requires-python = ">=3.10"
+keywords = ["Bayesian optimization", "PyTorch"]
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Programming Language :: Python :: 3 :: Only",
+    "Topic :: Scientific/Engineering",
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Developers",
+]
+dynamic = ["version"]
+
+dependencies = [
+    "typing_extensions",
+    "pyre_extensions",
+    "gpytorch>=1.14",
+    "linear_operator>=0.6",
+    "torch>=2.0.1",
+    "pyro-ppl>=1.8.4",
+    "scipy",
+    "multipledispatch",
+    "threadpoolctl",
+]
+
+[project.optional-dependencies]
+pymoo = [
+    "pymoo",
+]
+
+test = [
+    "pytest",
+    "pytest-cov",
+    "requests",
+    "pymoo",
+]
+
+dev = [
+    "botorch[test]",
+    "flake8",
+    "ufmt",
+    "flake8-docstrings",
+    "sphinx",
+    "sphinx-rtd-theme",
+]
+
+tutorials = [
+    "cma",
+    "jupyter",
+    "matplotlib",
+    "memory_profiler",
+    "papermill",
+    "pykeops",
+    "torchvision",
+    "mdformat",
+    "pandas",
+    "lxml",
+    "mdformat-myst",
+    "tabulate",
+]
+
+[project.urls]
+Homepage = "https://botorch.org"
+Documentation = "https://botorch.org"
+Repository = "https://github.com/pytorch/botorch"
+
+[tool.setuptools.packages]
+find = {exclude = ["test", "test.*"]}
+
 [tool.setuptools_scm]
 local_scheme = "node-and-date"
 write_to = "./botorch/version.py"
@@ -13,4 +87,4 @@ first_party_detection = false
 formatter = "ruff-api"
 
 [tool.coverage.report]
-omit = ["test/*", "setup.py"]
+omit = ["test/*", "test_community/*"]