Try not regenerating test data

Author: orionarcher

Diff for: tests/test_data/openmm/random_structure.json renamed to src/atomate2/openmm/jobs/random_structure.json

@@ -1,4 +1,6 @@
+import gzip
 import json
+import shutil
 from pathlib import Path
 
 import pytest
@@ -110,8 +112,11 @@ def task_doc(random_structure: Structure, test_dir: Path) -> OpenMMInterchange:
     output_dir = test_dir / "openmm" / "mlff_test_files"
     output_dir.mkdir(parents=True, exist_ok=True)
 
+    json_path = output_dir / "taskdoc.json"
+    gz_path = output_dir / "taskdoc.json.gz"
+
     # disable this flag to speed up local testing
-    regenerate_test_data = True
+    regenerate_test_data = False
     if regenerate_test_data:
         (output_dir / "taskdoc.json").unlink(missing_ok=True)
 
@@ -136,7 +141,16 @@ def task_doc(random_structure: Structure, test_dir: Path) -> OpenMMInterchange:
                 root_dir=output_dir,
             )
 
-    task_doc_dict = json.load((output_dir / "taskdoc.json").open(), cls=MontyDecoder)
+            # Compress the generated JSON file
+            with json_path.open("rb") as f_in, gzip.open(gz_path, "wb") as f_out:
+                shutil.copyfileobj(f_in, f_out)
+            json_path.unlink()  # Remove the uncompressed file
+
+    # Read from the compressed file
+    with gzip.open(gz_path, "rt") as f:
+        task_doc_dict = json.load(f, cls=MontyDecoder)
+
+    # task_doc_dict = json.load((output_dir / "taskdoc.json").open(), cls=MontyDecoder)
 
     return OpenMMTaskDocument.model_validate(task_doc_dict)
 

Diff for: tests/openmm_md/conftest.py

@@ -0,0 +1 @@
+{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.945722384641158, 0.0, 0.0], [0.0, 8.945722384641158, 0.0], [0.0, 0.0, 8.945722384641158]], "pbc": [true, true, true], "a": 8.945722384641158, "b": 8.945722384641158, "c": 8.945722384641158, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 715.8899231699995}, "properties": {}, "sites": [{"species": [{"element": "Al", "occu": 1}], "abc": [0.64659998950236, 0.38190599407216497, 0.8952527985610246], "properties": {}, "label": "Al", "xyz": [5.784304, 3.4164249999999994, 8.008683]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.8834840452425946, 0.31815720157899446, 0.8839606976376343], "properties": {}, "label": "Al", "xyz": [7.903403, 2.846146, 7.907666999999999]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.3468634355708847, 0.757030534686289, 0.817740668161081], "properties": {}, "label": "Al", "xyz": [3.1029439999999995, 6.772185, 7.315281]}, {"species": 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1}], "abc": [0.7667138219911492, 0.8885189656283793, 0.19472759438531093], "properties": {}, "label": "Al", "xyz": [6.858809, 7.948444, 1.7419789999999997]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.4653749379868551, 0.11650641001216443, 0.675629730068182], "properties": {}, "label": "Al", "xyz": [4.163115, 1.042234, 6.043995999999999]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.8434003063803603, 0.6355647711314559, 0.3462858410762388], "properties": {}, "label": "Al", "xyz": [7.544825, 5.685586, 3.097777]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.10461547539266058, 0.268665167178269, 0.45120213063284215], "properties": {}, "label": "Al", "xyz": [0.935861, 2.4034039999999997, 4.036329]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.10656545765792173, 0.48920040348150656, 0.34230941542043336], "properties": {}, "label": "Al", "xyz": [0.953305, 4.376251, 3.062205]}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.16209926237926373, 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