fix: rewire cell2mol dependency in requirements and pyproject

Author: liam-o-marsh

pyproject.toml

@@ -53,7 +53,7 @@ equio-itself = ["metatensor-core >= 0.1.8, == 0.1.*"]
 equio = ["qstack[pyscf,equio-itself]"]
 spahm = ["qstack[pyscf]"]
 docs-build = ["sphinx", "sphinx-argparse", "sphinx-autobuild", "myst-parser", "furo"]
-all = ["qstack[pyscf,qml,regression,wigner,equio,gmol]"]
+all = ["qstack[pyscf,qml,regression,wigner,equio,gmol,cell2mol,docs-build]"]
 
 [project.urls]
 Repository = "https://github.com/lcmd-epfl/Q-stack.git"

requirements.py3.11.txt

@@ -15,4 +15,4 @@ scikit-learn==1.5.0
 ase==3.22
 tqdm==4.66
 metatensor-core==0.1.8
-cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2
+cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@40b3237

requirements.py3.9.txt

@@ -15,4 +15,4 @@ scikit-learn==0.24.2
 ase==3.22
 tqdm==4.66
 metatensor-core==0.1.8
-cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2
+cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@40b3237