refactor: unify and modernize periodic table utilities and typing
- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data - Refactor all usages to access atomic symbol and mass via PTable methods - Remove nptyping dependency, switch to numpy.typing for type annotations - Update molecule and atom classes to use new typing and atomic data access - Bump numpy version to 2.x and remove nptyping from dependencies
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@@ -18,11 +18,10 @@ version = "0.0.0"
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[tool.poetry.dependencies]
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numpy = "^1.26.4"
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numpy = "^2.0.2"
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argparse = "^1.4.0"
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setproctitle = "^1.3.2"
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pyyaml = "^6.0"
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nptyping = "^2.5.0"
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pydantic = "^2.12.5"
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typing-extensions = "^4.15.0"
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@@ -65,6 +64,9 @@ omit = [
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# Linters
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[tool.ruff.lint]
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extend-select = ["I"]
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ignore = [
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"E741" # ambiguous variable name 'l', 'O', or 'I'
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]
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[tool.ruff.lint.isort]
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known-first-party = ["jambo"]
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