Temp

Author: ElliottKasoar

conftest.py

@@ -8,6 +8,8 @@
 
 import pytest
 
+from ml_peg.models import models
+
 
 def pytest_addoption(parser):
     """Add flag to run tests for extra MLIPs."""
@@ -20,15 +22,19 @@ def pytest_addoption(parser):
     parser.addoption(
         "--models",
         action="store",
-        default="all",
-        help="MLIPs, in comma-separated list. Default: 'all'.",
+        default=None,
+        help="MLIPs, in comma-separated list. Default: None.",
     )
 
 
 def pytest_configure(config):
-    """Configure pytest to include marker for extra MLIPs."""
+    """Configure pytest to custom markers and CLI inputs."""
+    # Create custom marker for slow tests
     config.addinivalue_line("markers", "slow: mark test as slow calculations")
 
+    # Set current models from CLI input
+    models.current_models = config.getoption("--models")
+
 
 def pytest_collection_modifyitems(config, items):
     """Skip tests if marker applied to unit tests."""
@@ -39,9 +45,3 @@ def pytest_collection_modifyitems(config, items):
     for item in items:
         if "slow" in item.keywords:
             item.add_marker(skip_slow)
-
-
-@pytest.fixture
-def models(request):
-    """Get models option."""
-    return request.config.getoption("--models")

ml_peg/analysis/nebs/li_diffusion/analyse_li_diffusion.py

@@ -10,8 +10,10 @@
 from ml_peg.analysis.utils.decorators import build_table, plot_scatter
 from ml_peg.app import APP_ROOT
 from ml_peg.calcs import CALCS_ROOT
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 CALC_PATH = CALCS_ROOT / "nebs" / "li_diffusion" / "outputs"
 OUT_PATH = APP_ROOT / "data" / "nebs" / "li_diffusion"
 

ml_peg/analysis/surfaces/OC157/analyse_OC157.py

@@ -10,8 +10,10 @@
 from ml_peg.analysis.utils.utils import mae
 from ml_peg.app import APP_ROOT
 from ml_peg.calcs import CALCS_ROOT
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 CALC_PATH = CALCS_ROOT / "surfaces" / "OC157" / "outputs"
 OUT_PATH = APP_ROOT / "data" / "surfaces" / "OC157"
 

ml_peg/analysis/surfaces/S24/analyse_S24.py

@@ -9,8 +9,10 @@
 from ml_peg.analysis.utils.utils import mae
 from ml_peg.app import APP_ROOT
 from ml_peg.calcs import CALCS_ROOT
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 CALC_PATH = CALCS_ROOT / "surfaces" / "S24" / "outputs"
 OUT_PATH = APP_ROOT / "data" / "surfaces" / "S24"
 

ml_peg/analysis/surfaces/elemental_slab_oxygen_adsorption/analyse_elemental_slab_oxygen_adsorption.py

@@ -9,8 +9,10 @@
 from ml_peg.analysis.utils.utils import mae
 from ml_peg.app import APP_ROOT
 from ml_peg.calcs import CALCS_ROOT
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 CALC_PATH = CALCS_ROOT / "surfaces" / "elemental_slab_oxygen_adsorption" / "outputs"
 OUT_PATH = APP_ROOT / "data" / "surfaces" / "elemental_slab_oxygen_adsorption"
 

ml_peg/app/nebs/li_diffusion/app_li_diffusion.py

@@ -12,7 +12,7 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.models import MODELS
 
 BENCHMARK_NAME = "Li diffusion"
 DATA_PATH = APP_ROOT / "data" / "nebs" / "li_diffusion"

ml_peg/app/surfaces/OC157/app_OC157.py

@@ -13,7 +13,7 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.models import MODELS
 
 BENCHMARK_NAME = "OC157"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "OC157"

ml_peg/app/surfaces/S24/app_S24.py

@@ -12,7 +12,7 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.models import MODELS
 
 BENCHMARK_NAME = "S24"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "S24"

ml_peg/app/surfaces/elemental_slab_oxygen_adsorption/app_elemental_slab_oxygen_adsorption.py

@@ -12,7 +12,7 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.models import MODELS
 
 BENCHMARK_NAME = "Elemental Slab Oxygen Adsorption"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "elemental_slab_oxygen_adsorption"