8000 Single `pip install` command including URL-based requirements · Issue #1571 · cclib/cclib · GitHub
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berquist opened this issue Apr 13, 2025 · 1 comment
Open

Single pip install command including URL-based requirements #1571

berquist opened this issue Apr 13, 2025 · 1 comment
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improvement maintenance
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v1.8.2

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The proper fix to #1382 and #1570.
@berquist berquist added this to the v1.8.2 milestone Apr 13, 2025
@berquist berquist self-assigned this Apr 13, 2025
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It looks like it isn't possible to do this, since each entry under tool.setuptools.dynamic.optional-dependencies is expected to be an object with a file key. At best that means having a separate requirements*.txt for each group, maybe restricted to dev and bridges. No idea if this would pass submitting to PyPI though...will try and do a revert if it fails.

Here is a starter:

diff --git pyproject.toml pyproject.toml
index 4128d260..d99d8678 100644
--- pyproject.toml
+++ pyproject.toml
@@ -1,6 +1,6 @@
 [project]
 name = "cclib"
-dynamic = ["version"]
+dynamic = ["version", "optional-dependencies"]
 description = "parsers and algorithms for computational chemistry"
 readme = "README.md"
 authors = [
@@ -42,31 +42,6 @@ ccget = "cclib.scripts.ccget:ccget"
 ccwrite = "cclib.scripts.ccwrite:main"
 cda = "cclib.scripts.cda:main"
 
-[project.optional-dependencies]
-bridges = [
-    "ase>=3.21",
-    "biopython",
-    "pandas",
-    "pyscf",
-    "pyscf-properties @ git+https://github.com/pyscf/properties",
-    "pyberny",
-    "geometric",
-    "qc-iodata>=1.0.0a2",
-]
-docs = [
-    "sphinx",
-    "sphinx_rtd_theme",
-]
-test-infrastructure = [
-    "pytest",
-    "coverage",
-    "pytest-cov",
-    "pyyaml",
-]
-test = ["cclib[bridges,docs,test-infrastructure]"]
-dev = ["cclib[bridges,docs,test-infrastructure]"]
-all = ["cclib[bridges]"]
-
 [build-system]
 requires = [
     "setuptools>=61.0",
@@ -77,6 +52,22 @@ build-backend = "setuptools.build_meta"
 [tool.setuptools]
 zip-safe = false
 

745A
+[tool.setuptools.dynamic.optional-dependencies]
+bridges = { file = ["requirements-dev.txt"] }
+# docs = [
+#     "sphinx",
+#     "sphinx_rtd_theme",
+# ]
+# test-infrastructure = [
+#     "pytest",
+#     "coverage",
+#     "pytest-cov",
+#     "pyyaml",
+# ]
+# test = ["cclib[bridges,docs,test-infrastructure]"]
+# dev = ["cclib[bridges,docs,test-infrastructure]"]
+all = ["cclib[bridges]"]
+
 [tool.setuptools.package-dir]
 cclib = "cclib"
 
diff --git requirements-dev.txt requirements-dev.txt
index 8d4cf62f..5f254021 100644
--- requirements-dev.txt
+++ requirements-dev.txt
@@ -1 +1,9 @@
+ase>=3.21
+biopython
+geometric
+pandas
+pyberny
 pyquante2 @ git+https://github.com/cclib/pyquante2.git@cythonize-becke
+pyscf
+pyscf-properties @ git+https://github.com/pyscf/properties
+qc-iodata>=1.0.0a2

@berquist berquist mentioned this issue Apr 25, 2025
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