aligned the pyproject.toml with the main version

pyproject.toml

@@ -3,9 +3,9 @@ requires = ["hatchling"]
 build-backend = "hatchling.build"
 
 [project]
-name = "SOAPify-GMPavanLab"
+name = "cpctools"
 description = "A package for creating and studying SOAP fingerprints"
-readme = { "file" = "Readme.md", "content-type" = "text/markdown" }
+readme = "Readme.md"
 requires-python = "<3.11,>=3.8"
 license = "MIT"
 keywords = ["SOAP", "Molecular Dynamics", "simulation", "simulation analysis"]
@@ -17,7 +17,13 @@ classifiers = [
     "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
 ]
-dependencies = ["ase", "mdanalysis", "h5py", "seaborn", "Deprecated"]
+dependencies = [
+    "ase==3.22.1", 
+    "MDAnalysis==2.4.2",
+    "h5py==3.8.0", 
+    "Deprecated==1.2.13",
+    "numpy<1.24,>=1.18", #problems with numba and f90wrap
+    ]
 dynamic = ["version"]
 
 [project.optional-dependencies]
@@ -55,15 +61,37 @@ only-packages = true
 #[tool.hatch.envs.default]
 #skip-install = false
 
+#this is set up to not write again the soap extra-dependencies
+[tool.hatch.envs.SOAP]
+dependencies = [    
+    "dscribe >1.2.0, <=1.2.2",
+    "quippy-ase==0.9.10",
+]
+
+[tool.hatch.envs.docs]
+template="SOAP"
+extra-dependencies = [
+    "sphinx<6,>=4",
+    "docutils<0.18",
+    "sphinx-rtd-theme==1.2.0",
+    "myst-parser==0.18.1",
+    "sphinx-autodoc-typehints==1.22",
+    #"mpl-sphinx-theme",
+]
+
+[tool.hatch.envs.docs.scripts]
+cov = 'cd docs && make coverage'
+build = 'cd docs && make html'
+clean = 'cd docs && make clean'
+cleanbuild = 'cd docs && make clean build'
+
 [tool.hatch.envs.test]
+template="SOAP"
 pre-install-commands = ["which python"]
-
 extra-dependencies = [
     "coverage[toml]",
     "pytest",
     "pytest-cov",
-    "dscribe >1.2.0, <=1.2.2",
-    "quippy-ase==0.9.10",
 ]
 
 [tool.hatch.envs.test.scripts]
@@ -72,24 +100,5 @@ tools = 'pytest ./tests/test_tools.py'
 #cov = "pytest --cov-report=term-missing --cov-config=pyproject.toml --cov=src --cov=tests {args} --cov-report html"
 no-cov = "cov --no-cov {args}"
 
-
 [[tool.hatch.envs.test.matrix]]
-python = ["3.8", "3.9"]
-
-
-[tool.hatch.envs.docs]
-extra-dependencies = [
-    "sphinx",
-    "docutils<0.18",
-    #"mpl-sphinx-theme",
-    "sphinx-rtd-theme",
-    "myst-parser",
-    "sphinx-autodoc-typehints",
-
-    "dscribe >1.2.0, <=1.2.2",
-    "quippy-ase==0.9.10",
-]
-
-[tool.hatch.envs.docs.scripts]
-cov = 'cd docs && make coverage'
-build = 'cd docs && make html'
+python = ["3.8", "3.9", "3.10"]