Make test_add_simulation working without ROOT

Author: comcon1

pyproject.toml

@@ -3,7 +3,7 @@ requires = ["setuptools>=77", "setuptools_scm>=8", "wheel"]
 build-backend = "setuptools.build_meta"
 
 [project]
-authors = [{name = "fooo"}]
+authors = [{name = "NMRlipids Open Collaboration"}]
 classifiers = [
     "Development Status :: 4 - Beta",
     "Environment :: Console",

src/DatabankLib/__init__.py

@@ -1,5 +1,5 @@
 """
-DatabankLib package.
+DatabankLib package for NMRlipids Databank project.
 
 Here we define the main package variables and constants used throughout the NMRlipids
 Databank project.
@@ -8,11 +8,11 @@
 
 import os
 
-from ._version import __version__  # noqa: F401
+from ._version import __version__
 
 # Package Information
 
-__author__ = "NMRlipids open collaboration"
+__author__ = "NMRlipids Open Collaboration"
 
 __author_email__ = "samuli.ollila@helsinki.fi"
 
@@ -22,21 +22,17 @@
     "the NMRlipids Databank."
 )
 
+__license__ = "GPL-v3"
+
 __url__ = "https://github.com/NMRlipids/Databank"
 
 # Global Paths
 
-NMLDB_ROOT_PATH: str = os.environ.get(
-    "NMLDB_ROOT_PATH",
-    os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__)))),
-)
-""" Path to the project root """
-
 NMLDB_DATA_PATH: str = os.environ.get(
     "NMLDB_DATA_PATH",
-    os.path.join(NMLDB_ROOT_PATH, "Data"),
+    os.path.join(os.getcwd(), "BilayerData"),
 )
-""" Path to the project data folder """
+""" Path to the Databank Data folder """
 
 NMLDB_SIMU_PATH: str = os.environ.get(
     "NMLDB_SIMU_PATH",
@@ -50,13 +46,6 @@
 NMLDB_EXP_PATH: str = os.path.join(NMLDB_DATA_PATH, "experiments")
 """ Path to the project experiments folder """
 
-if not os.path.isdir(NMLDB_DATA_PATH):
-    raise RuntimeError(
-        "Seems that you installed package in a non-debug mode. "
-        "In this case you *must* set NMLDB_ROOT_PATH explicitly "
-        "to git-clonned `Databank` folder.",
-    )
-
 # Universal return codes
 
 RCODE_SKIPPED: int = 0
@@ -67,3 +56,25 @@
 
 RCODE_ERROR: int = 2
 """ Success code 2: calculation failed """
+
+print(
+    f"DatabankLib {__version__} by {__author__} - {__license__}",
+)
+
+if os.path.isdir(NMLDB_DATA_PATH):
+    from DatabankLib.settings import molecules
+
+    _ = len(molecules.lipids_set)
+    print(
+        f"NMRlipids Databank is initialized from the folder: {NMLDB_DATA_PATH}\n"
+        "---------------------------------------------------------------",
+    )
+else:
+    msg = f"""
+Error: no data folder {NMLDB_DATA_PATH}.
+If Data folder was not created, please create it by using
+ $ nml_initialize_data.py toy
+          OR
+ $ nml_initialize_data.py stable
+and then specify by NMLDB_DATA_PATH environment variable."""
+    raise RuntimeError(msg)

tests/conftest.py

@@ -44,10 +44,7 @@ def header_module_scope(request):
     # Default to nodata:
     if sim_key is None:
         cmdopt = request.config.getoption("--cmdopt")
-        if cmdopt in SIM_MAP:
-            sim_key = cmdopt
-        else:
-            sim_key = "nodata"
+        sim_key = cmdopt if cmdopt in SIM_MAP else "nodata"
 
     data_root = os.path.join(os.path.dirname(__file__), "Data")
     os.environ["NMLDB_DATA_PATH"] = data_root

tests/test_AddData.py tests/test_add_simulation.pytests/test_AddData.py renamed to tests/test_add_simulation.py

@@ -1,5 +1,5 @@
 """
-`test_adddata.py` perform regression testing of adding-data functionality
+Perform integration testing of adding-simulation functionality.
 
 NOTE: globally import of DatabankLib is **STRICTLY FORBIDDEN** because it
       breaks the substitution of global path folders
@@ -32,7 +32,9 @@ def setup_class(cls):
 
         if os.path.isfile(os.path.join(DatabankLib.NMLDB_DATA_PATH, ".notest")):
             pytest.exit("Test are corrupted. I see '.notest' file in the data folder.")
-        cls.exe = os.path.join(DatabankLib.NMLDB_ROOT_PATH, "src", "DatabankLib", "bin", "add_simulation.py")
+        cls.exe = os.path.join(
+            os.path.dirname(os.path.dirname(__file__)), "src", "DatabankLib", "bin", "add_simulation.py"
+        )
         cls.out_dir = DatabankLib.NMLDB_SIMU_PATH
         os.mkdir(cls.out_dir)