diff --git a/aiidalab_ispg/app/atmospec_steps.py b/aiidalab_ispg/app/atmospec_steps.py index de88e02..cf88ea7 100644 --- a/aiidalab_ispg/app/atmospec_steps.py +++ b/aiidalab_ispg/app/atmospec_steps.py @@ -146,7 +146,7 @@ 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): @@ -154,7 +154,7 @@ def _observe_gs_method(self, change): 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} diff --git a/aiidalab_ispg/app/optimization_steps.py b/aiidalab_ispg/app/optimization_steps.py index 89053f2..bd01987 100644 --- a/aiidalab_ispg/app/optimization_steps.py +++ b/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}