Package API 2.0 and packaging more of the stack

README.md

@@ -45,6 +45,11 @@ git pull
 git checkout <commit|tag>
 ```
 
+NOTE: Spack may have an undocumented update command now. The following worked for me with Spack `1.0.0.dev0 (b63f793f74c672eaf4768b7a5a711c83882bbebd)`:
+```bash
+spack repo update
+```
+
 ### Spack <1.0.0
 
 Updating with Spack <1.0.0 is approximately the same as >=1.0.0, and must be done by manually updating the cloned GitHub repository. The following commands will update *all* `nwchemex.*` sub-repos at once. You do not need to run this separately for each `nwchemex.*` sub-repo!
@@ -108,3 +113,7 @@ For more information, see the Spack's [Search Order and Overriding Packages](htt
 ## Helpful Spack Commands
 
 For a broader list of helpful Spack repository management commands, see Spack's [The `spack repo` Command](https://spack.readthedocs.io/en/latest/repositories.html#the-spack-repo-command).
+
+### Developing Packages in a Spack Environment
+
+https://spack.readthedocs.io/en/latest/environments.html#developing-packages-in-a-spack-environment

spack-repo-index.yaml

@@ -4,5 +4,6 @@
 repo_index:
   # Relative paths from project root to repos
   paths:
+  - spack_repo/nwchemex/common
   - spack_repo/nwchemex/core
   - spack_repo/nwchemex/overrides

spack_repo/nwchemex/common/README.md

@@ -0,0 +1,14 @@
+# NWChemEx Common Package Components
+
+As of Spack package repository `api: v2.0`, package repositories integrate smoothly with Python's import system and can be imported for use in other packages. This repository is a collection of helpers and abstractions for NWChemEx packages to help with maintenance and development.
+
+## Usage
+
+In other repositories, use the following import statement form:
+```python
+from spack_repo.nwchemex._common.packages.<package_name>.package import Package
+# Or, more generally
+from spack_repo.nwchemex._common.<module>.<path> import <desired_item>
+```
+
+For more information about importing from packages after `api:v2.0`, see Spack's [Repository Namespaces and Python](https://spack.readthedocs.io/en/latest/repositories.html#repository-namespaces-and-python).

spack_repo/nwchemex/common/mixins/__init__.py

@@ -0,0 +1,4 @@
+from .cmaize import CMaizePackage
+from .nwchemex import NWChemExBaseCXX, NWChemExBasePybindings
+
+__all__ = ["CMaizePackage", "NWChemExBaseCXX", "NWChemExBasePybindings"]

spack_repo/nwchemex/common/mixins/cmaize.py

@@ -0,0 +1,66 @@
+from spack.package import join_path
+from spack_repo.builtin.build_systems.cmake import CMakePackage
+
+
+class CMaizePackage(CMakePackage):
+
+    @staticmethod
+    def cmaize_sanity_check_dirs(project_name: str) -> list[str]:
+        # Could also use cls.__name__.lower() if it should always match
+        project_name_lowercase = project_name.lower()
+
+        # Create NWChemEx project locations
+        project_include_path = join_path("include", project_name_lowercase)
+        project_lib_path = join_path("lib", project_name_lowercase)
+        project_lib_cmake_path = join_path(
+            project_lib_path,
+            "cmake",
+        )
+
+        directories = [
+            join_path(project_include_path),
+            join_path(project_lib_path),
+            join_path(project_lib_cmake_path),
+            # CMaize's "external/" should not be a strict requirement since it
+            # can be empty, especially with Spack managing most/all deps.
+            # join_path(project_lib_path, "external"),
+        ]
+
+        return directories
+
+    @staticmethod
+    def cmaize_sanity_check_files(project_name: str) -> list[str]:
+        project_name_lowercase = project_name.lower()
+
+        # Create NWChemEx project locations
+        project_lib_path = join_path("lib", project_name_lowercase)
+        project_lib_cmake_path = join_path(
+            project_lib_path,
+            "cmake",
+        )
+
+        files = [
+            join_path(
+                project_lib_cmake_path,
+                f"{project_name_lowercase}Config.cmake",
+            ),
+            join_path(
+                project_lib_cmake_path,
+                f"{project_name_lowercase}ConfigVersion.cmake",
+            ),
+            join_path(
+                project_lib_cmake_path,
+                f"{project_name_lowercase}-target.cmake",
+            ),
+            # TODO: Conditionally check these once there is a "shared" variant
+            #       if even possible
+            # join_path(
+            #     project_lib_path, f"lib{project_name_lowercase}.a"
+            # ),
+            # join_path(
+            #     project_lib_path,
+            #     f"lib{project_name_lowercase}.so",
+            # ),
+        ]
+
+        return files

spack_repo/nwchemex/common/mixins/nwchemex.py

@@ -0,0 +1,125 @@
+import os
+
+from spack import package as pkg
+from spack.package_base import PackageBase
+
+from .cmaize import CMaizePackage
+
+
+class NWChemExBaseGit(PackageBase):
+
+    # Latest commit from GitHub
+    # "This download method is untrusted, and is not recommended. Branches are
+    # moving targets, so the commit you get when you install the package likely
+    # won’t be the same commit that was used when the package was first
+    # written."
+    #                                          ~~~~ From the Spack docs
+    # Is there a way to warn the user about this while still providing
+    # the option?
+    pkg.version("master", branch="master", preferred=True)
+
+
+class NWChemExBaseCXX(NWChemExBaseGit, CMaizePackage):
+
+    pkg.variant("docs", default=False, description="Build documentation")
+    pkg.variant(
+        "shared",
+        default=True,
+        description="Build shared libraries",
+        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
+    pkg.depends_on("catch2", type=("build", "test"))
+
+    def cmake_args(self):
+        args = super().cmake_args()
+
+        args.extend(
+            [
+                self.define_from_variant(
+                    "CMAKE_POSITION_INDEPENDENT_CODE", "shared"
+                ),
+                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),
+            ]
+        )
+
+        if "CMAKE_TOOLCHAIN_FILE" in os.environ:
+            args.append(
+                f"-DCMAKE_TOOLCHAIN_FILE={os.environ["CMAKE_TOOLCHAIN_FILE"]}"
+            )
+        # TODO: +debug flag? +verbose flag?
+        args.append(self.define("CMAKE_MESSAGE_LOG_LEVEL", "DEBUG"))
+        # Silence FetchContent by default
+        args.append(self.define("FETCHCONTENT_QUIET", True))
+        args.append("-Wno-dev")
+        # https://cmake.org/cmake/help/latest/policy/CMP0152.html
+        # Added in 3.28; OLD is deprecated now
+        args.append(self.define("CMAKE_POLICY_DEFAULT_CMP0152", "NEW"))
+
+        # DEBUG REMOVE ME
+        args.append(
+            self.define(
+                "CMAKE_VERBOSE_MAKEFILE",
+                True,
+            )
+        )
+
+        return args
+
+
+class NWChemExBasePybindings(NWChemExBaseCXX):
+
+    pkg.variant(
+        "pybindings",
+        default=False,
+        description="Build the Python bindings with Pybind11",
+        sticky=True,
+    )
+
+    pkg.depends_on("py-pybind11", when="+pybindings")
+
+    def cmake_args(self):
+        args = super().cmake_args()
+
+        args.extend(
+            [
+                self.define_from_variant(
+                    "BUILD_PYBIND11_PYBINDINGS", "pybindings"
+                ),
+                self.define_from_variant("PYBIND11_FINDPYTHON", "pybindings"),
+            ]
+        )
+
+        if self.spec.satisfies("+pybindings"):
+            if "NWX_MODULE_DIRECTORY" in os.environ:
+                args.append(
+                    self.define(
+                        "NWX_MODULE_DIRECTORY",
+                        os.environ["NWX_MODULE_DIRECTORY"],
+                    )
+                )
+            # 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/common/repo.yaml

@@ -0,0 +1,10 @@
+# For more information on Spack package repositories, see
+# https://spack.readthedocs.io/en/latest/repositories.html
+
+repo:
+  # Unique identifier for this repository
+  # For more details, see https://spack.readthedocs.io/en/latest/repositories.html#namespaces
+  namespace: 'nwchemex.common'
+
+  # Spack package API this repo adheres to
+  api: v2.0