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chore: re-add rdkit as optional dependency
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pyproject.toml

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -3,7 +3,7 @@ name = "express-py"
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dynamic = ["version"]
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description = "EXcellent PRoperty Extractor and Serializer."
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readme = "README.md"
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requires-python = ">=3.8"
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requires-python = ">=3.10"
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license = { file = "LICENSE.md" }
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authors = [
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{ name = "Exabyte Inc.", email = "info@mat3ra.com" }
@@ -19,18 +19,19 @@ dependencies = [
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"pymatgen>=2023.8.10",
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"ase>=3.17.0",
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"mat3ra-esse>=2024.1.25.post7",
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# Temporarily disable rdkit to allow running in Jupyter Lite
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# "rdkit-pypi>=2022.3.5",
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"jarvis-tools>=2023.12.12",
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# To avoid module 'numpy.linalg._umath_linalg' has no attribute '_ilp64' in Colab
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"numpy>=1.24.4,<2",
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]
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[project.optional-dependencies]
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extra = [
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"rdkit-pypi>=2022.3.5",
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]
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tests = [
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"coverage[toml]>=5.3",
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]
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all = ["express-py[tests]"]
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all = ["express-py[tests]", "express-py[extra]"]
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[tool.coverage.run]
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source = ['.']

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