tox.ini

[tox]
envlist =
    # Major Python versions with latest packages
    py310-latest
    py311-latest
    py312-latest
    py313-latest
    # NumPy 2.x version boundaries
    py311-numpy2x
    py312-numpy2x
    # Numba version tests
    py311-numba061
    py312-numba063
    # Minimum viable modern stack
    py310-minimum
    py311-minimum
    # PyTorch version tests
    py311-torch24
    py311-torch26
    # Pandas version tests
    py311-pandas20
    py311-pandas22
    # Crystallography stack tests
    py311-gemmi-min
    # Lower bounds test
    py310-lowerbounds
    py311-lowerbounds
isolated_build = True
skip_missing_interpreters = True

[testenv]
description = Run tests with {basepython}
changedir = {toxinidir}
setenv =
    PYTHONPATH = {toxinidir}
deps =
    pytest>=6.0.0
    pytest-cov>=2.12.0
    # Base dependencies for all environments
    tqdm>=4.61.0
    gemmi>=0.5.0
    matplotlib>=3.4.0
    reciprocalspaceship>=0.9.0
    pyarrow>=4.0.0
commands =
    python -c "import sys; print(f'Python: {sys.version}')"
    python -c "import numpy; print(f'numpy: {numpy.__version__}')"
    python -c "import pandas; print(f'pandas: {pandas.__version__}')"
    python -c "import torch; print(f'torch: {torch.__version__}')"
    python -c "import numba; print(f'numba: {numba.__version__}')"
    python -c "import scipy; print(f'scipy: {scipy.__version__}')"
    python -c "import torchref; print(f'torchref: {getattr(torchref, \"__version__\", \"unknown\")}')"
    pytest tests/ -v --tb=short -m "not gpu and not slow" {posargs}

# =============================================================================
# Python 3.10 - Minimum supported version
# =============================================================================
[testenv:py310-latest]
description = Python 3.10 with latest packages
basepython = python3.10
deps =
    {[testenv]deps}
    numpy
    pandas
    torch
    numba
    scipy

[testenv:py310-minimum]
description = Python 3.10 with minimum viable versions (numpy 2.0 + torch 2.4)
basepython = python3.10
deps =
    {[testenv]deps}
    numpy==2.0.0
    pandas==2.0.0
    torch==2.4.0
    numba==0.61.0
    scipy==1.13.0

[testenv:py310-lowerbounds]
description = Python 3.10 testing lower version bounds
basepython = python3.10
deps =
    pytest>=6.0.0
    pytest-cov>=2.12.0
    numpy==2.0.0
    pandas==2.0.0
    torch==2.4.0
    tqdm==4.61.0
    numba==0.59.0
    gemmi==0.5.0
    scipy==1.10.0
    matplotlib==3.7.0
    reciprocalspaceship==0.9.18
    pyarrow==12.0.0

# =============================================================================
# Python 3.11 - Well-supported middle ground
# =============================================================================
[testenv:py311-latest]
description = Python 3.11 with latest packages
basepython = python3.11
deps =
    {[testenv]deps}
    numpy
    pandas
    torch
    numba
    scipy

[testenv:py311-numpy2x]
description = Python 3.11 with NumPy 2.x
basepython = python3.11
deps =
    {[testenv]deps}
    numpy>=2.0.0
    pandas>=2.2.0
    torch>=2.4.0
    numba>=0.61.0
    scipy>=1.13.0

[testenv:py311-numba061]
description = Python 3.11 with numba 0.61 (first NumPy 2.x support)
basepython = python3.11
deps =
    {[testenv]deps}
    numpy>=2.0.0,<2.1.0
    pandas>=2.1.0
    torch>=2.4.0,<2.5.0
    numba>=0.61.0,<0.62.0
    scipy>=1.13.0,<1.14.0

[testenv:py311-minimum]
description = Python 3.11 with minimum viable versions (numpy 2.0 + torch 2.4)
basepython = python3.11
deps =
    {[testenv]deps}
    numpy==2.0.0
    pandas==2.0.0
    torch==2.4.0
    numba==0.61.0
    scipy==1.13.0

# =============================================================================
# Python 3.12 - Latest stable Python
# =============================================================================
[testenv:py312-latest]
description = Python 3.12 with latest packages
basepython = python3.12
deps =
    {[testenv]deps}
    numpy
    pandas
    torch
    numba
    scipy

[testenv:py312-numpy2x]
description = Python 3.12 with NumPy 2.x stack
basepython = python3.12
deps =
    {[testenv]deps}
    numpy>=2.0.0
    pandas>=2.2.0
    torch>=2.4.0
    numba>=0.61.0
    scipy>=1.13.0

[testenv:py312-numba063]
description = Python 3.12 with numba 0.63 (latest)
basepython = python3.12
deps =
    {[testenv]deps}
    numpy>=2.0.0
    pandas>=2.2.0
    torch>=2.5.0
    numba>=0.63.0
    scipy>=1.14.0

# =============================================================================
# Python 3.13 - Latest Python
# =============================================================================
[testenv:py313-latest]
description = Python 3.13 with latest packages
basepython = python3.13
deps =
    {[testenv]deps}
    numpy
    pandas
    torch
    numba
    scipy

# =============================================================================
# PyTorch Version Tests
# =============================================================================
[testenv:py311-torch24]
description = Python 3.11 with PyTorch 2.4 (minimum supported)
basepython = python3.11
deps =
    {[testenv]deps}
    numpy>=2.0.0,<2.1.0
    pandas>=2.1.0,<2.3.0
    torch>=2.4.0,<2.5.0
    numba>=0.61.0,<0.62.0
    scipy>=1.13.0,<1.14.0

[testenv:py311-torch26]
description = Python 3.11 with PyTorch 2.6
basepython = python3.11
deps =
    {[testenv]deps}
    numpy>=2.1.0,<2.2.0
    pandas>=2.2.0,<2.3.0
    torch>=2.6.0,<2.7.0
    numba>=0.61.0,<0.62.0
    scipy>=1.14.0,<1.15.0

# =============================================================================
# Pandas Version Tests
# =============================================================================
[testenv:py311-pandas20]
description = Python 3.11 with Pandas 2.0
basepython = python3.11
deps =
    {[testenv]deps}
    numpy>=2.0.0,<2.1.0
    pandas>=2.0.0,<2.1.0
    torch>=2.4.0,<2.5.0
    numba>=0.61.0,<0.62.0
    scipy>=1.13.0,<1.14.0

[testenv:py311-pandas22]
description = Python 3.11 with Pandas 2.2
basepython = python3.11
deps =
    {[testenv]deps}
    numpy>=2.0.0,<2.2.0
    pandas>=2.2.0,<2.3.0
    torch>=2.4.0,<2.6.0
    numba>=0.61.0,<0.62.0
    scipy>=1.13.0,<1.15.0

# =============================================================================
# Crystallography Stack Tests
# =============================================================================
[testenv:py311-gemmi-min]
description = Python 3.11 with gemmi 0.5.0 (declared minimum)
basepython = python3.11
deps =
    pytest>=6.0.0
    pytest-cov>=2.12.0
    tqdm>=4.61.0
    gemmi==0.5.0
    matplotlib>=3.4.0
    reciprocalspaceship>=0.9.0,<1.0.0
    pyarrow>=4.0.0
    numpy>=2.0.0,<2.1.0
    pandas>=2.0.0,<2.2.0
    torch>=2.4.0,<2.5.0
    numba>=0.61.0,<0.62.0
    scipy>=1.13.0,<1.14.0

# =============================================================================
# Lower Bounds Test - Test declared minimums from pyproject.toml
# =============================================================================
[testenv:py311-lowerbounds]
description = Python 3.11 testing lower version bounds
basepython = python3.11
deps =
    pytest>=6.0.0
    pytest-cov>=2.12.0
    numpy==2.0.0
    pandas==2.0.0
    torch==2.4.0
    tqdm==4.61.0
    numba==0.59.0
    gemmi==0.5.0
    scipy==1.10.0
    matplotlib==3.7.0
    reciprocalspaceship==0.9.18
    pyarrow==12.0.0