Merge pull request #24 from molssi-seamm/dev

New installation, and bug fix for optimization of atoms

HISTORY.rst

@@ -2,9 +2,14 @@
 History
 =======
 
+2023.8.23 -- Fix for installation of Psi4
+   * Psi4 is now available on CondaForge, so install from there if requested.
+   * Psi4 crashes if asked to optimize and atom, so change to doing a single point
+     energy is optimization is requested for and atom.
+
 2023.8.22 -- Enhancement of orbital plots
    * Added structure to the orbital plots
-   * Fixed a bug if the default nouber of cores was not 'available'
+   * Fixed a bug if the default number of cores was not 'available'
 
 2023.6.4 -- Enhancements
    * Added thermochemistry substep to compute the vibrational and other corrections for

psi4_step/data/seamm-psi4.yml

@@ -1,9 +1,10 @@
 name: seamm-psi4
 channels:
-  - psi4
   - conda-forge
+  - conda-forge/label/libint_dev
 dependencies:
+  - geometric
   - python
     # Executables, etc.
   - psi4
-  - psi4-rt
+#  - psi4-rt

psi4_step/optimization.py

@@ -2,7 +2,6 @@
 
 """Setup and run Psi4"""
 
-import json
 import logging
 from pathlib import Path
 
@@ -74,6 +73,10 @@ def get_input(self, calculation_type="optimize"):
         directory = Path(self.directory)
         directory.mkdir(parents=True, exist_ok=True)
 
+        # Check for atoms and bypass optimization
+        if configuration.n_atoms == 1:
+            return super().get_input()
+
         # references = self.parent.references
 
         P = self.parameters.current_values_to_dict(
@@ -136,32 +139,3 @@ def get_input(self, calculation_type="optimize"):
         lines.append(super().get_input(calculation_type=calculation_type))
 
         return "\n".join(lines)
-
-    def analyze_sv(self, indent="", data={}, out=[]):
-        """Parse the output and generating the text output and store the
-        data in variables for other stages to access
-        """
-        # Read in the results from json
-        directory = Path(self.directory)
-        json_file = directory / "properties.json"
-        if json_file.exists():
-            with json_file.open() as fd:
-                data = json.load(fd)
-
-            # Put any requested results into variables or tables
-            self.store_results(
-                data=data,
-                create_tables=self.parameters["create tables"].get(),
-            )
-
-            text = "The calculated energy is {Eelec:.6f} Ha."
-        else:
-            data = {}
-            text = (
-                "\nThere are no results from Psi4. Perhaps it "
-                f"failed? Looking for {str(json_file)}."
-            )
-            printer.normal(__(text, **data, indent=self.indent + 4 * " "))
-            raise RuntimeError(text)
-
-        printer.normal(__(text, **data, indent=self.indent + 4 * " "))