Support SOS-MP2 and SCS-MP2 (#218)

aiidalab_ispg/app/atmospec_steps.py

@@ -146,15 +146,15 @@ def _observe_gs_sync(self, change):
                 self.ground_state_settings.basis.value
             )
             gs_method = self.ground_state_settings.method.value
-            if gs_method.lower() not in ("ri-mp2", "mp2"):
+            if "mp2" not in gs_method.lower():
                 self.excited_state_settings.tddft_functional.value = gs_method
 
     def _observe_gs_method(self, change):
         """Update TDDFT functional if ground state functional is changed"""
         gs_method = change["new"]
         if gs_method is not None and (
             self.excited_state_settings.ground_state_sync.value
-            and gs_method.lower() not in ("ri-mp2", "mp2")
+            and "mp2" not in gs_method.lower()
         ):
             self.excited_state_settings.tddft_functional.value = gs_method
 
@@ -311,7 +311,7 @@ def _add_optimization_orca_params(self, base_orca_parameters, basis, gs_method):
         opt_params["input_keywords"].append("AnFreq")
         # For MP2, analytical frequencies are only available without Frozen Core
         # TODO: Add this to optimization workflow
-        if gs_method.lower() in ("ri-mp2", "mp2"):
+        if "mp2" in gs_method.lower():
             opt_params["input_keywords"].append("NoFrozenCore")
             opt_params["input_keywords"].append(f"{basis}/C")
             opt_params["input_blocks"]["mp2"] = {"maxcore": MEMORY_PER_CPU}

aiidalab_ispg/app/optimization_steps.py

@@ -179,7 +179,7 @@ def _build_orca_params(self, params: OptimizationParameters) -> dict:
             input_keywords.append(f"CPCM({params.solvent})")
 
         # For MP2, analytical frequencies are only available without Frozen Core
-        if params.method.lower() in ("ri-mp2", "mp2"):
+        if "mp2" in params.method.lower():
             input_keywords.append("NoFrozenCore")
             input_keywords.append(f"{params.basis}/C")
             input_blocks["mp2"] = {"maxcore": MEMORY_PER_CPU}