Add test module for package health

.github/workflows/test.yml

@@ -27,6 +27,7 @@ jobs:
           pip install torch==1.10.0+cpu -f https://download.pytorch.org/whl/torch_stable.html
           pip install torch-scatter -f https://data.pyg.org/whl/torch-1.10.0+cpu.html
           pip install .[test]
+          cat aviary.egg-info/SOURCES.txt
 
       - name: Run Tests
         run: python -m pytest --capture=no --cov aviary

aviary/__init__.py

@@ -0,0 +1,4 @@
+from os.path import abspath, dirname
+
+PKG_DIR = dirname(abspath(__file__))
+ROOT = dirname(PKG_DIR)

aviary/cgcnn/data.py

@@ -3,8 +3,8 @@
 import ast
 import functools
 import json
+import os
 from itertools import groupby
-from os.path import abspath, dirname, exists, join
 from typing import Any, Sequence
 
 import numpy as np
@@ -14,6 +14,8 @@
 from torch import LongTensor, Tensor
 from torch.utils.data import Dataset
 
+from aviary import PKG_DIR
+
 
 class CrystalGraphData(Dataset):
     """Dataset class for the CGCNN structure model."""
@@ -60,12 +62,9 @@ def __init__(
         self.max_num_nbr = max_num_nbr
 
         if elem_emb in ["matscholar200", "cgcnn92", "megnet16", "onehot112"]:
-            elem_emb = join(
-                dirname(abspath(__file__)), f"../embeddings/element/{elem_emb}.json"
-            )
-        else:
-            if not exists(elem_emb):
-                raise AssertionError(f"{elem_emb} does not exist!")
+            elem_emb = f"{PKG_DIR}/embeddings/element/{elem_emb}.json"
+        elif not os.path.exists(elem_emb):
+            raise AssertionError(f"{elem_emb} does not exist!")
 
         with open(elem_emb) as f:
             self.elem_features = json.load(f)

aviary/roost/data.py

@@ -2,7 +2,7 @@
 
 import functools
 import json
-from os.path import abspath, dirname, exists, join
+import os
 from typing import Any, Sequence
 
 import numpy as np
@@ -12,6 +12,8 @@
 from torch import LongTensor, Tensor
 from torch.utils.data import Dataset
 
+from aviary import PKG_DIR
+
 
 class CompositionData(Dataset):
     """Dataset class for the Roost composition model."""
@@ -46,12 +48,9 @@ def __init__(
         self.df = df
 
         if elem_emb in ["matscholar200", "cgcnn92", "megnet16", "onehot112"]:
-            elem_emb = join(
-                dirname(abspath(__file__)), f"../embeddings/element/{elem_emb}.json"
-            )
-        else:
-            if not exists(elem_emb):
-                raise AssertionError(f"{elem_emb} does not exist!")
+            elem_emb = f"{PKG_DIR}/embeddings/element/{elem_emb}.json"
+        elif not os.path.exists(elem_emb):
+            raise AssertionError(f"{elem_emb} does not exist!")
 
         with open(elem_emb) as f:
             self.elem_features = json.load(f)

aviary/wren/data.py

@@ -2,9 +2,9 @@
 
 import functools
 import json
+import os
 import re
 from itertools import groupby
-from os.path import abspath, dirname, exists, join
 from typing import Any, Sequence
 
 import numpy as np
@@ -13,6 +13,7 @@
 from torch import LongTensor, Tensor
 from torch.utils.data import Dataset
 
+from aviary import PKG_DIR
 from aviary.wren.utils import mult_dict, relab_dict
 
 
@@ -51,25 +52,19 @@ def __init__(
         self.df = df
 
         if elem_emb in ["matscholar200", "cgcnn92", "megnet16", "onehot112"]:
-            elem_emb = join(
-                dirname(abspath(__file__)), f"../embeddings/element/{elem_emb}.json"
-            )
-        else:
-            if not exists(elem_emb):
-                raise AssertionError(f"{elem_emb} does not exist!")
+            elem_emb = f"{PKG_DIR}/embeddings/element/{elem_emb}.json"
+        elif not os.path.exists(elem_emb):
+            raise AssertionError(f"{elem_emb} does not exist!")
 
         with open(elem_emb) as f:
             self.elem_features = json.load(f)
 
         self.elem_emb_len = len(list(self.elem_features.values())[0])
 
         if sym_emb in ["bra-alg-off", "spg-alg-off"]:
-            sym_emb = join(
-                dirname(abspath(__file__)), f"../embeddings/wyckoff/{sym_emb}.json"
-            )
-        else:
-            if not exists(sym_emb):
-                raise AssertionError(f"{sym_emb} does not exist!")
+            sym_emb = f"{PKG_DIR}/embeddings/wyckoff/{sym_emb}.json"
+        elif not os.path.exists(sym_emb):
+            raise AssertionError(f"{sym_emb} does not exist!")
 
         with open(sym_emb) as f:
             self.sym_features = json.load(f)

setup.py

@@ -6,14 +6,16 @@
     author="Rhys Goodall",
     author_email="[email protected]",
     url="https://github.com/CompRhys/aviary",
-    description="A Collection of Machine Learning Models for Materials Discovery",
+    description="A collection of machine learning models for materials discovery",
     long_description=open("README.md").read(),
     long_description_content_type="text/markdown",
     packages=find_packages(include=["aviary*"]),
     classifiers=[
         "Programming Language :: Python :: 3.7",
         "Programming Language :: Python :: 3.8",
         "Programming Language :: Python :: 3.9",
+        "Programming Language :: Python :: 3.10",
+        "Programming Language :: Python :: 3.11",
         "License :: OSI Approved :: MIT License",
         "Operating System :: OS Independent",
     ],
@@ -23,7 +25,9 @@
         "Wyckoff positions",
         "Crystal Structure Prediction",
     ],
-    package_data={"": ["**/*.json"]},  # include all JSON files in the package
+    # if any package at most 2 levels under the aviary namespace contains *.json files,
+    # include them in the package
+    package_data={"aviary": ["**/*.json", "**/**/*.json"]},
     python_requires=">=3.7",
     install_requires=[
         "scipy",

tests/conftest.py

@@ -7,6 +7,9 @@
 from aviary.cgcnn.utils import get_cgcnn_input
 from aviary.wren.utils import get_aflow_label_spglib
 
+__author__ = "Janosh Riebesell"
+__date__ = "2022-04-09"
+
 torch.manual_seed(0)  # ensure reproducible results (applies to all tests)
 
 

tests/test_package.py

@@ -0,0 +1,28 @@
+import os
+from glob import glob
+
+import pytest
+
+from aviary import ROOT
+
+package_sources_path = f"{ROOT}/aviary.egg-info/SOURCES.txt"
+
+
+__author__ = "Janosh Riebesell"
+__date__ = "2022-05-25"
+
+
+@pytest.mark.skipif(
+    not os.path.exists(package_sources_path),
+    reason="No aviary.egg-info/SOURCES.txt file, run pip install . to create it",
+)
+def test_egg_sources():
+    """Check we're correctly packaging all JSON files under aviary/ to prevent issues
+    like https://github.com/CompRhys/aviary/pull/45.
+    """
+    with open(package_sources_path) as file:
+        sources = file.read()
+
+    for filepath in glob(f"{ROOT}/aviary/**/*.json", recursive=True):
+        rel_path = filepath.split(f"{ROOT}/aviary/")[1]
+        assert rel_path in sources