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let setuptools auto detect pkg layout and remove deps #91

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Merged
IAlibay merged 2 commits into from
Nov 19, 2025
Merged

let setuptools auto detect pkg layout and remove deps #91

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e94e581
let setuptools auto detect pkg layout and remove deps
mikemhenry Nov 19, 2025
f72e368
fix 'Pattern 'LICENSE' did not match any files.' warning
mikemhenry Nov 19, 2025
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10 changes: 1 addition & 9 deletions pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ readme = "README.md"
authors = [{name = "Gaetano Calabro and David Mobley"}]
maintainers = [{name = "The Open Free Energy developers", email = "openfreeenergy@omsf.io"}]
license = "MIT"
license-files = ["LICENSE"]
license-files = ["LICENSE.txt"]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Environment :: Console",
Expand All @@ -32,11 +32,6 @@ urls = {Homepage = "https://github.com/OpenFreeEnergy/Lomap"}
keywords = ['alchemical free energy', 'setup', 'perturbation', 'network']
requires-python = ">= 3.9"
dependencies = [
"numpy",
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@IAlibay IAlibay Nov 19, 2025

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Are we removing this because of gufe or just because we don't want dependencies overall?

One of the thing we'll be doing soon-ish to making gufe optional, so I'm wondering if we should just drop the gufe from this list in the hope that we might be able to put this on pypi? Or just no and we add it back later if needed?

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@mikemhenry mikemhenry Nov 19, 2025

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I vote once we remove the gufe dep we then fill this out correctly (need some min version pins at least) and then get it on pypi

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@mikemhenry mikemhenry Nov 19, 2025

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but for now just have no deps listed

"networkx",
"matplotlib",
"rdkit",
"gufe>=0.9.0",
]
dynamic = ["version"]

Expand All @@ -55,8 +50,5 @@ lomap = "lomap.dbmol:startup"
zip-safe = false
include-package-data = true

[tool.setuptools.packages]
find = {namespaces = false}

[tool.setuptools_scm]
fallback_version = "0.0.0"
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