proper requirements, tqdm as optional dependency, proper pythonpath and grogu source

pyproject.toml

@@ -19,17 +19,14 @@ kewords = [
 ]
 requires-python = ">=3.9"
 dependencies = [
-  "numpy",
+  "numpy==1.24.4",
   "scipy",
-  "sisl",
-  "netcdf4",
+  "sisl==0.14.3",
+  "netcdf4==1.7.2",
   "openmpi",
   "mpi4py",
   "threadpoolctl"
 ]
-optional-dependencies = [
-  "tqdm"
-]
 
 classifiers = [
     "Development Status :: 3 - Alpha",
@@ -41,8 +38,11 @@ classifiers = [
     "Operating System :: OS Independent",
 ]
 
+[project.optional-dependencies]
+tqdm = ["tqdm"]
+
 [project.scripts]
-grogu = "grogu:main"
+grogupy = "grogupy.grogu:main"
 
 [project.urls]
 Homepage = "https://gitea.vo.elte.hu/et209d/grogu"
@@ -52,7 +52,7 @@ Issues = "https://gitea.vo.elte.hu/et209d/grogu"
 
 [tool.pytest.ini_options]
 pythonpath = [
-  "src/grogu_magn/"
+  "src/grogupy/"
 ]
 addopts = [
     "--import-mode=importlib",