rework minimal versions

pyproject.toml

@@ -33,21 +33,22 @@ classifiers = [
     "Programming Language :: Python :: Implementation :: CPython",
 ]
 
+# note: minimal versions were just copy-pasted from requirements.txt, some earlier versions may also work
 requires-python = ">=3.9"
 dependencies = [
-    'numpy',
-    'scipy',
-    'pyscf',
-    'tqdm',
+    'numpy >= 1.22.3',
+    'scipy >= 1.10',
+    'pyscf >= 2.0.1',
+    'tqdm >= 4.66',
     #'scikit-learn',
     #'equistore-core @ git+https://github.com/lab-cosmo/equistore.git@e5b9dc365369ba2584ea01e9d6a4d648008aaab8#subdirectory=python/equistore-core',
 ]
 
 [project.optional-dependencies]
-qml = ["ase"]
-regression = ["scikit-learn"]
-wigner = ["sympy"]
-gmol = ["cell2mol"]
+qml = ["ase >= 3.22"]
+regression = ["scikit-learn >= 0.24.2"]
+wigner = ["sympy >= 1.5"]
+gmol = ["cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2"]  #	branch:	dev, date: 2024-06-06
 equio = ["equistore-core @ git+https://github.com/lab-cosmo/equistore.git@e5b9dc365369ba2584ea01e9d6a4d648008aaab8#subdirectory=python/equistore-core"]
 all = ["qstack[qml,regression,wigner,equio,gmol]"]