public release 4.2.0 - see README.md and CHANGES.md for details

pyproject.toml

@@ -0,0 +1,92 @@
+[build-system]
+build-backend = "uv_build"
+requires = [
+    "uv_build>=0.9.0,<0.10.0",
+]
+
+[project]
+name = "pmsco"
+version = "4.2.0"
+description = "PSI Multiple Scattering Cluster Optimization"
+classifiers = ["Private :: Do Not Upload"]
+authors = [
+    { name = "Matthias Muntwiler", email = "matthias.muntwiler@psi.ch" },
+    { name = "Frederik Schirdewahn", email = "frederik.schirdewahn@psi.ch" },
+]
+maintainers = [
+    { name = "Matthias Muntwiler", email = "matthias.muntwiler@psi.ch" },
+]
+license = "Apache-2.0"
+license-files = ["LICEN[CS]E*", "NOTICE*"]
+requires-python = ">=3.10, <3.14"
+dependencies = [
+    "ase",
+    "fasteners",
+    "future",
+    "h5py",
+    "ipython",
+    "ipykernel",
+    "jsonschema",
+    "matplotlib",
+    "mpi4py",
+    "networkx",
+    "numpy >= 1.22, < 2",
+    "periodictable",
+    "scikit-learn",
+    "scipy",
+    "sqlalchemy == 1.4",
+    "statsmodels",
+    "edac",
+    "loess",
+    "phagen",
+]
+readme = "README.md"
+
+[project.optional-dependencies]
+boss = [
+    "aalto-boss",
+]
+
+[project.scripts]
+pmsco = "pmsco.pmsco:main"
+
+[dependency-groups]
+dev = [
+    "gitpython",
+    "mock",
+    "pynose",
+    "ruff>=0.14.10",
+]
+
+[tool.uv]
+required-version = ">=0.9.0"
+
+[tool.uv.sources]
+edac = { workspace = true, editable = false }
+loess = { workspace = true, editable = false }
+phagen = { workspace = true, editable = false }
+
+[tool.uv.workspace]
+members = [
+    "subprojects/edac",
+    "subprojects/loess",
+    "subprojects/phagen",
+]
+
+[tool.uv.build-backend]
+module-name = "pmsco"
+module-root = ""
+namespace = true
+
+[tool.ruff.lint]
+# ignore the following violations:
+# E26 - block comment
+# E4 - import not at top
+# E5 - long lines
+# E741 - l variables
+# F401 - unused import
+# F841 - unused local variable
+# W2 - trailing whitespace
+# https://docs.astral.sh/ruff/rules/
+select = ["E", "F", "W"]
+ignore = ["E26","E4","E5","E741","F401","F841","W2"]