Python Binding Packages

spack_repo/nwchemex/common/mixins/nwchemex.py

@@ -74,6 +74,12 @@ def cmake_args(self):
         args.append(self.define("CMAKE_POLICY_DEFAULT_CMP0152", "NEW"))
 
         # DEBUG REMOVE ME
+        args.append(
+            self.define(
+                "FETCHCONTENT_SOURCE_DIR_NWX_CMAKE",
+                "/home/zachcran/workspaces/nwchemex/repos_dev/nwxcmake",
+            )
+        )
         args.append(
             self.define(
                 "CMAKE_VERBOSE_MAKEFILE",
@@ -87,39 +93,38 @@ def cmake_args(self):
 class NWChemExBasePybindings(NWChemExBaseCXX):
 
     pkg.variant(
-        "pybindings",
+        "python",
         default=False,
-        description="Build the Python bindings with Pybind11",
+        description="Build the Python bindings",
         sticky=True,
     )
 
-    pkg.depends_on("py-pybind11", when="+pybindings")
+    # https://spack.readthedocs.io/en/latest/build_systems/pythonpackage.html#extends-vs-depends-on
+    pkg.extends("python", when="+python")
+    # TODO: decouple from python 3.13
+    pkg.depends_on("[email protected]", when="+python")
+    pkg.depends_on("py-pybind11", when="+python")
 
     def cmake_args(self):
         args = super().cmake_args()
 
         args.extend(
             [
                 self.define_from_variant(
-                    "BUILD_PYBIND11_PYBINDINGS", "pybindings"
+                    "BUILD_PYBIND11_PYBINDINGS", "python"
                 ),
-                self.define_from_variant("PYBIND11_FINDPYTHON", "pybindings"),
+                self.define_from_variant("PYBIND11_FINDPYTHON", "python"),
             ]
         )
 
-        if self.spec.satisfies("+pybindings"):
-            if "NWX_MODULE_DIRECTORY" in os.environ:
-                args.append(
-                    self.define(
-                        "NWX_MODULE_DIRECTORY",
-                        os.environ["NWX_MODULE_DIRECTORY"],
-                    )
+        if self.spec.satisfies("+python"):
+            args.append(
+                self.define(
+                    "NWX_MODULE_DIRECTORY",
+                    # lib64 is used for platlib from Python package
+                    # TODO: Decouple this from Python 3.13
+                    self.prefix.lib64.join("python3.13").join("site-packages"),
                 )
-            # TODO: Allow the user to configure this?
-            # args.append(
-            #     "-DNWX_MODULE_DIRECTORY={}".format(
-            #         self.prefix.lib.join(self.project.lower()).join("python")
-            #     )
-            # )
+            )
 
         return args

spack_repo/nwchemex/core/packages/nwchemex_chemcache/package.py

@@ -21,7 +21,6 @@
 # ----------------------------------------------------------------------------
 
 from spack import package as pkg
-
 from spack_repo.nwchemex.common.mixins import NWChemExBasePybindings
 
 
@@ -48,7 +47,7 @@ class NwchemexChemcache(NWChemExBasePybindings):
     pkg.maintainers("ryanmrichard", "jwaldrop107", "zachcran")
     pkg.license("Apache-2.0", checked_by="zachcran")
 
-    pkg.version("generated_data", branch="generated_data")
+    pkg.version("generated_data", branch="generated_data", preferred=True)
 
     # Versions from git tags
     pkg.version(

spack_repo/nwchemex/core/packages/nwchemex_chemist/package.py

@@ -63,8 +63,8 @@ class NwchemexChemist(NWChemExBasePybindings):
 
     # First-party
     pkg.depends_on("nwchemex-utilities")
-    pkg.depends_on("nwchemex-parallelzone")
-    pkg.depends_on("nwchemex-tensorwrapper")
+    pkg.depends_on("nwchemex-parallelzone", type=("build", "link", "run"))
+    pkg.depends_on("nwchemex-tensorwrapper", type=("build", "link", "run"))
 
     # Although we have a variant, technically it is not a direct dependency
     # of this package

spack_repo/nwchemex/core/packages/nwchemex_pluginplay/package.py

@@ -21,6 +21,7 @@
 # ----------------------------------------------------------------------------
 
 from spack import package as pkg
+
 from spack_repo.nwchemex.common.mixins import NWChemExBasePybindings
 
 
@@ -63,7 +64,16 @@ class NwchemexPluginplay(NWChemExBasePybindings):
     pkg.depends_on("rocksdb", when="+rocksdb")
     # First-party
     pkg.depends_on("nwchemex-utilities")
-    pkg.depends_on("nwchemex-parallelzone")
+    pkg.depends_on(
+        "nwchemex-parallelzone+python",
+        type=("build", "link", "run"),
+        when="+python",
+    )
+    pkg.depends_on(
+        "nwchemex-parallelzone~python",
+        type=("build", "link", "run"),
+        when="~python",
+    )
 
     # Start with CMaize sanity check locations
     sanity_check_is_dir = NWChemExBasePybindings.cmaize_sanity_check_dirs(

spack_repo/nwchemex/core/packages/nwchemex_simde/package.py

@@ -59,8 +59,8 @@ class NwchemexSimde(NWChemExBasePybindings):
     )
 
     # First-party
-    pkg.depends_on("nwchemex-chemist")
-    pkg.depends_on("nwchemex-pluginplay")
+    pkg.depends_on("nwchemex-chemist", type=("build", "link", "run"))
+    pkg.depends_on("nwchemex-pluginplay", type=("build", "link", "run"))
 
     pkg.depends_on("sigma+eigen", when="+sigma")
 

spack_repo/nwchemex/core/packages/nwchemex_tensorwrapper/package.py

@@ -64,7 +64,16 @@ class NwchemexTensorwrapper(NWChemExBasePybindings):
 
     # First-party
     pkg.depends_on("nwchemex-utilities")
-    pkg.depends_on("nwchemex-parallelzone")
+    pkg.depends_on(
+        "nwchemex-parallelzone~python",
+        type=("build", "link", "run"),
+        when="~python",
+    )
+    pkg.depends_on(
+        "nwchemex-parallelzone+python",
+        type=("build", "link", "run"),
+        when="+python",
+    )
 
     pkg.depends_on("sigma+eigen", when="+sigma")