Python Binding Packages

spack_repo/nwchemex/common/mixins/__init__.py

@@ -1,4 +1,13 @@
 from .cmaize import CMaizePackage
-from .nwchemex import NWChemExBaseCXX, NWChemExBasePybindings
+from .nwchemex import (
+    NWChemExBaseCXX,
+    NWChemExBasePybindings,
+    NWChemExBasePython,
+)
 
-__all__ = ["CMaizePackage", "NWChemExBaseCXX", "NWChemExBasePybindings"]
+__all__ = [
+    "CMaizePackage",
+    "NWChemExBaseCXX",
+    "NWChemExBasePybindings",
+    "NWChemExBasePython",
+]

spack_repo/nwchemex/common/mixins/nwchemex.py

@@ -2,6 +2,7 @@
 
 from spack import package as pkg
 from spack.package_base import PackageBase
+from spack_repo.builtin.build_systems.python import PythonPackage
 
 from .cmaize import CMaizePackage
 
@@ -29,17 +30,6 @@ class NWChemExBaseCXX(NWChemExBaseGit, CMaizePackage):
         sticky=True,
     )
 
-    pkg.variant(
-        "cxxstd",
-        default="17",
-        # NOTE: Comma after "17" is necessary so Spack doesn't split it into
-        #       individual characters
-        values=("17",),
-        multi=False,
-        description="Use the specified C++ standard when building",
-        sticky=True,
-    )
-
     pkg.depends_on("cxx", type="build")
 
     # Test dependencies
@@ -55,7 +45,6 @@ def cmake_args(self):
                 ),
                 self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
                 self.define_from_variant("BUILD_DOCS", "docs"),
-                self.define_from_variant("CMAKE_CXX_STANDARD", "cxxstd"),
                 self.define("BUILD_TESTING", self.run_tests),
             ]
         )
@@ -87,39 +76,50 @@ def cmake_args(self):
 class NWChemExBasePybindings(NWChemExBaseCXX):
 
     pkg.variant(
-        "pybindings",
-        default=False,
-        description="Build the Python bindings with Pybind11",
-        sticky=True,
+        "python",
+        default=True,
+        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")
+    pkg.depends_on(
+        "py-pybind11@3:",
+        type=("build", "link", "run", "test"),
+        when="+python",
+    )
+    pkg.depends_on(
+        "python@3:",
+        type=("build", "link", "run", "test"),
+        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
+                    self.prefix.lib.join(
+                        "python{}".format(self.spec["python"].version[:-1])
+                    ).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
+
+
+class NWChemExBasePython(NWChemExBaseGit, PythonPackage):
+    pass

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

@@ -48,32 +48,27 @@ 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(
         "1.1.2",
         sha256="5efb2a60d75aaa57e08e8b2a0b84a24e502083fa5bacae416406ec59bd2839b8",
     )
 
-    # TODO: Are we sure this shouldn't be here to propagate down to SimDE?
-    # pkg.variant(
-    #     "sigma",
-    #     default=False,
-    #     description="Enable Sigma for uncertainty tracking",
-    #     sticky=True,
-    # )
-    pkg.variant(
-        "experimental",
-        default=False,
-        description="Enable experimental features",
-        sticky=False,
-    )
-
-    # Runtime dependencies
+    pkg.depends_on("[email protected]:")
 
     # First-party
-    pkg.depends_on("nwchemex-simde")
+    pkg.depends_on(
+        "nwchemex-simde+python",
+        type=("build", "link", "run"),
+        when="+python",
+    )
+    pkg.depends_on(
+        "nwchemex-simde~python",
+        type=("build", "link", "run"),
+        when="~python",
+    )
 
     # Start with CMaize sanity check locations
     sanity_check_is_dir = NWChemExBasePybindings.cmaize_sanity_check_dirs(
@@ -83,16 +78,3 @@ class NwchemexChemcache(NWChemExBasePybindings):
         project.lower()
     )
     # Append more sanity checks as needed
-
-    def cmake_args(self):
-        args = super().cmake_args()
-
-        args.extend(
-            [
-                self.define_from_variant(
-                    "ENABLE_EXPERIMENTAL_FEATURES", "experimental"
-                ),
-            ]
-        )
-
-        return args

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

@@ -63,8 +63,27 @@ 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+python",
+        type=("build", "link", "run"),
+        when="+python",
+    )
+    pkg.depends_on(
+        "nwchemex-parallelzone~python",
+        type=("build", "link", "run"),
+        when="~python",
+    )
+
+    pkg.depends_on(
+        "nwchemex-tensorwrapper+python",
+        type=("build", "link", "run"),
+        when="+python",
+    )
+    pkg.depends_on(
+        "nwchemex-tensorwrapper~python",
+        type=("build", "link", "run"),
+        when="~python",
+    )
 
     # Although we have a variant, technically it is not a direct dependency
     # of this package

spack_repo/nwchemex/core/packages/nwchemex_friendzone/_package.py

@@ -0,0 +1,109 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+# ----------------------------------------------------------------------------
+# If you submit this package back to Spack as a pull request,
+# please first remove this boilerplate and all FIXME comments.
+#
+# This is a template package file for Spack.  We've put "FIXME"
+# next to all the things you'll want to change. Once you've handled
+# them, you can save this file and test your package like this:
+#
+#     spack install nwchemex-simde
+#
+# You can edit this file again by typing:
+#
+#     spack edit nwchemex-simde
+#
+# See the Spack documentation for more information on packaging.
+# ----------------------------------------------------------------------------
+
+from spack import package as pkg
+
+from spack_repo.nwchemex.common.mixins import NWChemExBasePybindings
+
+
+class NwchemexFriendzone(NWChemExBasePybindings):
+    """Generic, helpful C++ classes used by the NWChemEx project."""
+
+    project = "FriendZone"
+
+    homepage = f"https://github.com/NWChemEx/{project}"
+    url = f"https://github.com/NWChemEx/{project}/archive/refs/tags/v1.0.9.tar.gz"
+    git = f"https://github.com/NWChemEx/{project}.git"  # For the latest commit
+
+    # Versions are hosted under GitHub tags right now
+    list_url = f"https://github.com/NWChemEx/{project}/tags"
+    # To get older versions, uncomment 'list_depth' below and set it to a
+    # value >0 to get list_depth + 1 pages of versions.
+    # WARNING: This increases the number of links that the search spider will
+    # follow, meaning even 'list_depth = 1' may increase the search time
+    # significantly!
+    # list_depth = 1
+
+    pkg.maintainers("ryanmrichard", "jwaldrop107", "zachcran")
+    pkg.license("Apache-2.0", checked_by="zachcran")
+
+    # Versions from git tags
+    pkg.version(
+        "1.0.9",
+        sha256="fbf3b4a8f392e88e675696976d4d4927af1f158a2602f761796d415c1fbaeab1",
+    )
+
+    # TODO: Should this still be here for SimDE propagation?
+    # pkg.variant(
+    #     "sigma",
+    #     default=False,
+    #     description="Enable Sigma for uncertainty tracking",
+    #     sticky=True,
+    # )
+
+    pkg.depends_on("py-pip", when="+python", type=("build", "link"))
+    pkg.depends_on(
+        "py-pydantic", when="+python", type=("build", "link", "run")
+    )
+    pkg.depends_on(
+        "py-networkx~default", when="+python", type=("build", "link", "run")
+    )
+    pkg.depends_on(
+        "py-qcelemental", when="+python", type=("build", "link", "run")
+    )
+    pkg.depends_on(
+        "py-qcengine", when="+python", type=("build", "link", "run")
+    )
+    # pkg.depends_on("py-ase", when="+python", type=("build", "link", "run"))
+    pkg.depends_on("nwchem", when="+python", type=("build", "link", "run"))
+
+    # First-party
+    pkg.depends_on(
+        "nwchemex-simde+python",
+        type=("build", "link", "run"),
+        when="+python",
+    )
+    pkg.depends_on(
+        "nwchemex-simde~python",
+        type=("build", "link", "run"),
+        when="~python",
+    )
+
+    # Start with CMaize sanity check locations
+    # sanity_check_is_dir = NWChemExBasePybindings.cmaize_sanity_check_dirs(
+    #     project.lower()
+    # )
+    # sanity_check_is_file = NWChemExBasePybindings.cmaize_sanity_check_files(
+    #     project.lower()
+    # )
+    # Append more sanity checks as needed
+
+    def cmake_args(self):
+        args = super().cmake_args()
+
+        args.extend(
+            [
+                self.define("ENABLE_ASE", "OFF"),
+            ]
+        )
+
+        return args