Merge pull request #7 from molssi-seamm/dev

Added nsteps optimization to results

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.5.27: Added number of optimization steps to results
+    * Added the number of steps for the optimizations to the results that can be output
+      to tables, variables, etc.
+
 2024.5.8 General enhancements
     * Updated to new calculation handling, with ~/SEAMM/gaussian.ini controlling access
       to the installed version of Gaussian on the machine.

gaussian_step/energy.py

@@ -248,16 +248,23 @@ def run(self, keywords=set()):
                     keywords.add(f"ROHF/{basis}")
             else:
                 keywords.add(f"UHF/{basis}")
+            # keywords.add("Guess=Mix")
         elif method[0:2] == "MP":
-            if restricted and multiplicity != 1 and isinstance(self, Energy):
-                keywords.add(f"RO{method}/{basis}")
+            if restricted:
+                if multiplicity == 1:
+                    keywords.add(f"R{method}/{basis}")
+                else:
+                    keywords.add(f"RO{method}/{basis}")
             else:
-                keywords.add(f"{method}/{basis}")
+                keywords.add(f"U{method}/{basis}")
         elif method in ("CCSD", "CCSD(T)"):
-            if restricted and multiplicity != 1 and isinstance(self, Energy):
-                keywords.add(f"RO{method}/{basis}")
+            if restricted:
+                if multiplicity == 1:
+                    keywords.add(f"R{method}/{basis}")
+                else:
+                    keywords.add(f"RO{method}/{basis}")
             else:
-                keywords.add(f"{method}/{basis}")
+                keywords.add(f"U{method}/{basis}")
         elif method in ("CBS-4M", "CBS-QB3"):
             if isinstance(self, Energy):
                 if restricted and multiplicity != 1:
@@ -320,12 +327,12 @@ def analyze(self, indent="", data={}, table=None):
             }
 
         metadata = gaussian_step.metadata["results"]
-        if "Total Energy" not in data:
+        if "energy" not in data:
             text += "Gaussian did not produce the energy. Something is wrong!"
             printer.normal(__(text, indent=self.indent + 4 * " "))
 
         for key in (
-            "Total Energy",
+            "energy",
             "Virial Ratio",
             "RMS Density",
             "Cluster Energy with triples",

gaussian_step/metadata.py

@@ -237,6 +237,12 @@
         "units": "E_h/a0",
         "format": ".6f",
     },
+    "nsteps": {
+        "calculation": ["optimization"],
+        "description": "optimization nsteps",
+        "dimensionality": "scalar",
+        "type": "integer",
+    },
     "model": {
         "description": "The model string",
         "dimensionality": "scalar",

gaussian_step/optimization.py

@@ -164,6 +164,7 @@ def analyze(self, indent="", data={}, out=[], table=None):
         else:
             # Information about the optimization
             n_steps = data["Optimization Number of geometries"][0]
+            data["nsteps"] = n_steps
             if data["Geometry Optimization Converged"]:
                 text += f"The geometry optimization converged in {n_steps} steps."
             else: