opt markers

MolSSI · Jul 9, 2024 · 4255419 · 4255419
1 parent 5105082
commit 4255419
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diff --git a/pyproject.toml b/pyproject.toml
@@ -87,4 +87,8 @@ markers = [
     "cfour: tests using CFOUR software; skip if unavailable",
     "nwchem: tests using classic NWChem software; skip if unavailable",
     "psi4: tests using Psi4 software; skip if unavailable",
+    "geometric: tests using GeomeTRIC software; skip if unavailable",
+    "geometric_genopt: tests using GeomeTRIC software with new additions; skip if unavailable",
+    "optking: tests using OptKing software; skip if unavailable",
+    "optking_genopt: tests using OptKin software with new additions; skip if unavailable",
 ]
diff --git a/qcmanybody/tests/addons.py b/qcmanybody/tests/addons.py
@@ -43,6 +43,9 @@ def has_program(name):
         return _programs[name]
     elif name in _programs_qcng:
         return _programs_qcng[name]
+    elif name in ["optking_genopt", "geometric_genopt"]:
+        # give up rather than duplicate
+        return False
     else:
         raise KeyError(f"Program {name} not registered with QCManyBody testing.")