Supports installing Timemachine from Tarball

.gitignore

@@ -8,6 +8,7 @@ oe_license.txt
 *.swp
 .ipynb_checkpoints/
 build/
+dist/
 *.egg-info/
 .coverage*
 .hypothesis/

.gitlab-ci.yml

@@ -63,6 +63,27 @@ nocuda-tests:
     when: on_success
     expire_in: 1 week
 
+packaging:
+  stage: lint
+  image: $DOCKER_TAG
+  needs: ["docker_build"]
+  tags:
+    - aws-tardis-cpu
+  rules:
+    - if: $CI_EXTERNAL_PULL_REQUEST_IID
+    - if: '$CI_COMMIT_BRANCH == $CI_DEFAULT_BRANCH'
+  # Specify cuda arch, so that a GPU is not required to detect the cuda arch.
+  variables:
+    CMAKE_ARGS: -DCUDA_ARCH=75
+  script:
+    - python setup.py sdist
+    - pip install dist/timemachine-*.tar.gz
+  artifacts:
+    name: "$CI_JOB_NAME-$CI_COMMIT_REF_NAME-packaging"
+    paths:
+        - dist/
+    expire_in: 1 week
+
 nogpu-tests:
   stage: test
   image: $DOCKER_TAG

pyproject.toml

@@ -25,9 +25,9 @@ follow_imports = "silent"
 
 [build-system]
 requires = [
-  # Don't need cmake if not on linux
+  # Need cmake/mypy if building the C++, only supported on linux
   "cmake==3.24.3; sys_platform == 'linux'",
-  "mypy==1.5.1",
+  "mypy==1.5.1; sys_platform == 'linux'",
   "setuptools >= 43.0.0, < 64.0.0",
   "wheel",
   "versioneer-518"

setup.py

@@ -128,19 +128,27 @@ def build_extension(self, ext):
     },
     package_data={
         "timemachine": [
-            "datasets/**/*.csv",
-            "datasets/**/*.pdb",
-            "datasets/**/*.sdf",
             "py.typed",
-            "testsystems/data/**/*.pdb",
-            "testsystems/data/**/*.sdf",
+        ],
+        "timemachine.datasets": [
+            "**/*.csv",
+            "**/*.pdb",
+            "**/*.sdf",
+        ],
+        "timemachine.testsystems": [
+            "**/*.pdb",
+            "**/*.sdf",
+        ],
+        "timemachine.cpp": [
+            "**/*.h",
+            "**/*.cu",
+            "**/*.cuh",
+            "**/*.hpp",
+            "**/*.cpp",
+            "CMakeLists.txt",
+            "generate_stubs",
         ],
     },
-    # entry_points={
-    #     "console_scripts": [
-    #         "sample=sample:main",
-    #     ],
-    # },
     project_urls={
         "Bug Reports": "https://github.com/proteneer/timemachine/issues",
         "Source": "https://github.com/proteneer/timemachine/",