Update install dependencies (#57)

* Added dependencies to setup.py and docs/requirements.yaml
* Updated CHANGELOG.md

CHANGELOG.md

@@ -19,12 +19,13 @@ The rules for this file:
 ## [Unreleased]
 
 ### Authors
+- ianmkenney
 
 ### Added
 <!-- Added functionality -->
 
 ### Fixed
-<!-- Fixes -->
+- All dependencies added to pyproject.toml, setup.py, and conda envs (#57)
 
 ### Changed
 <!-- Changes in existing functionality -->
@@ -76,4 +77,4 @@ in the AUTHORS.md file.
 
 [Unreleased]: https://github.com/MDAnalysis/mdaencore/compare/1.0.0...HEAD
 [1.0.0]: https://github.com/MDAnalysis/mdaencore/compare/0.1.0...1.0.0
-[0.1.0]: https://github.com/MDAnalysis/mdaencore/releases/tag/0.1.0
+[0.1.0]: https://github.com/MDAnalysis/mdaencore/releases/tag/0.1.0

devtools/conda-envs/test_env.yaml

@@ -8,6 +8,9 @@ dependencies:
   - pip
   - cython
   - numpy
+  - scipy
+  - joblib
+  - scikit-learn
 
   # MDAnalysis
   - MDAnalysis
@@ -18,7 +21,6 @@ dependencies:
   - pytest-xdist
   - codecov
   - MDAnalysisTests
-  - scikit-learn
 
   # Pip-only installs
   #- pip:

docs/requirements.yaml

@@ -12,8 +12,8 @@ dependencies:
 
     - numpy
     - scipy
+    - joblib
     - MDAnalysis
     - cython
     - MDAnalysisTests
-    - pytest
 

pyproject.toml

@@ -45,6 +45,9 @@ readme = "README.md"
 requires-python = ">=3.9"
 dependencies = [
     "MDAnalysis>=2.0.0",
+    "joblib",
+    "numpy",
+    "scipy",
 ]
 keywords = [
     "molecular simulations",
@@ -58,6 +61,7 @@ test = [
     "pytest>=6.0",
     "pytest-xdist>=2.5",
     "pytest-cov>=3.0",
+    "MDAnalysisTests",
 ]
 doc = [
     "sphinx",

setup.py

@@ -121,6 +121,9 @@ def extensions(debug=False, use_cython=True):
     # do not use for Conda deployment
     install_requires=[
         "mdanalysis>=2.0.0",
+        "scipy",
+        "numpy",
+        "joblib",
     ],
     # Additional entries you may want simply uncomment the lines you want and fill in the data
     # url='mdaencore.readthedocs.io/en/latest/',  # Website