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add upper bounds on version requirements
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liam-o-marsh committed Jun 12, 2024

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1 parent 2900aab commit bc51ce1
Showing 2 changed files with 11 additions and 11 deletions.
13 changes: 6 additions & 7 deletions pyproject.toml
Original file line number Diff line number Diff line change
@@ -34,20 +34,19 @@ classifiers = [
]

# note: minimal versions were just copy-pasted from requirements.txt, some earlier versions may also work
# note: maximal versions are just the latest versions to exist when compatibility checks were made, later versions may also work
requires-python = ">=3.9"
dependencies = [
'numpy >= 1.22.3',
'scipy >= 1.10',
'pyscf >= 2.0.1',
'numpy >= 1.22.3, < 1.27',
'scipy >= 1.1.0, < 1.14',
'pyscf >= 2.0.1, < 2.6',
'tqdm >= 4.66',
#'scikit-learn',
#'equistore-core @ git+https://github.com/lab-cosmo/equistore.git@e5b9dc365369ba2584ea01e9d6a4d648008aaab8#subdirectory=python/equistore-core',
]

[project.optional-dependencies]
#qml = ["qstack-qml @ file://qstack/qstack-qml"] # this is managed in setup.py because of course.
regression = ["scikit-learn >= 0.24.2"]
wigner = ["sympy >= 1.5"]
regression = ["scikit-learn >= 0.24.2, < 1.6"]
wigner = ["sympy >= 1.5, < 1.13"]
gmol = ["cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2"] # branch: dev, date: 2024-06-06
equio = ["equistore-core @ git+https://github.com/lab-cosmo/equistore.git@e5b9dc365369ba2584ea01e9d6a4d648008aaab8#subdirectory=python/equistore-core"]
all = ["qstack[qml,regression,wigner,equio,gmol]"]
9 changes: 5 additions & 4 deletions qstack/qstack-qml/pyproject.toml
Original file line number Diff line number Diff line change
@@ -29,12 +29,13 @@ classifiers = [
]

# note: minimal versions were just copy-pasted from requirements.txt, some earlier versions may also work
requires-python = ">=3.9"
# note: maximal versions are just the latest versions to exist when compatibility checks were made, later versions may also work
requires-python = ">= 3.9"
dependencies = [
'numpy >= 1.22.3',
'scipy >= 1.1.0',
'numpy >= 1.22.3, < 1.27',
'scipy >= 1.1.0, < 1.14',
'tqdm >= 4.66',
'ase >= 3.22',
'ase >= 3.22, < 3.24',
]

[project.urls]

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