diff --git a/HISTORY.rst b/HISTORY.rst index bbe0dbb..1aa5756 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,10 @@ ======= History ======= +2024.5.23 -- Added standard energy and gradients to results + * Added 'energy' and 'gradients' to optional results to support e.g. Energy Scan + * Fixed crashing bug in description of the Energy substep. + 2024.3.17 -- Updated the installer * Updated the installer to use the new version of the SEAMM installer. * Finalizes installing either with Conda or Docker diff --git a/psi4_step/energy.py b/psi4_step/energy.py index 54d9cb3..24bcf82 100644 --- a/psi4_step/energy.py +++ b/psi4_step/energy.py @@ -60,7 +60,7 @@ def description_text( ): """Prepare information about what this node will do""" - if P is not None: + if P is None: P = self.parameters.values_to_dict() if P["level"] == "recommended": @@ -273,6 +273,7 @@ def get_input(self, calculation_type="energy", restart=None): lines.append( f"Eelec, wfn = {calculation_type}('{functional}', return_wfn=True)" ) + lines.append(f"G = gradient('{functional}', ref_wfn=wfn)") else: if calculation_type == "gradient": lines.append( @@ -290,6 +291,7 @@ def get_input(self, calculation_type="energy", restart=None): lines.append( f"Eelec, wfn = {calculation_type}('{method}', return_wfn=True)" ) + lines.append(f"G = gradient('{method}', ref_wfn=wfn)") else: if calculation_type == "gradient": lines.append( @@ -332,6 +334,11 @@ def get_input(self, calculation_type="energy", restart=None): for item in arrays: variables[item] = wfn.array_variable(item).np.tolist() variables["Eelec"] = Eelec +variables["energy"] = Eelec +try: + variables["gradient"] = np.array(G).tolist() +except Exception: + pass variables["_method"] = "{method}" variables["_method_string"] = "{method_string}" diff --git a/psi4_step/psi4_metadata.py b/psi4_step/psi4_metadata.py index 0e807ce..6139ea2 100644 --- a/psi4_step/psi4_metadata.py +++ b/psi4_step/psi4_metadata.py @@ -1624,6 +1624,19 @@ Optional units for the result. If present, the value should be in these units. """ metadata["results"] = { + "energy": { + "description": "The total energy", + "dimensionality": "scalar", + "property": "total energy#Psi4#{model}", + "type": "float", + "units": "kJ/mol", + }, + "gradients": { + "description": "The gradients", + "dimensionality": "[3, n_atoms]", + "type": "float", + "units": "kJ/mol/Å", + }, "(T) CORRECTION ENERGY": { "calculation": ["energy", "optimization", "thermochemistry", "vibrations"], "description": "", @@ -1816,7 +1829,6 @@ "description": "the electronic energy from the current method", "dimensionality": "scalar", "methods": ["ccsd", "ccsd(t)", "dft", "hf", "lccd", "mp2", "mp3", "mp4"], - "property": "total energy#Psi4#{model}", "type": "float", "units": "E_h", },