From 2f15b0f3b26dde3143c7bb358e0ee66dfc0059da Mon Sep 17 00:00:00 2001 From: seamm Date: Thu, 23 May 2024 14:31:41 +0000 Subject: [PATCH] deploy: 17b9439664ff0dabc92371aff1cb4393e63bb387 --- .buildinfo | 2 +- _modules/index.html | 7 +- .../psi4_step/accelerated_optimization.html | 6 +- .../accelerated_optimization_parameters.html | 6 +- .../accelerated_optimization_step.html | 6 +- _modules/psi4_step/energy.html | 15 +- _modules/psi4_step/energy_parameters.html | 6 +- _modules/psi4_step/energy_step.html | 6 +- _modules/psi4_step/initialization.html | 6 +- .../psi4_step/initialization_parameters.html | 6 +- _modules/psi4_step/initialization_step.html | 6 +- _modules/psi4_step/installer.html | 864 ++++++++++++++++++ _modules/psi4_step/optimization.html | 6 +- .../psi4_step/optimization_parameters.html | 6 +- _modules/psi4_step/optimization_step.html | 6 +- _modules/psi4_step/optimizer.html | 6 +- _modules/psi4_step/psi4.html | 6 +- _modules/psi4_step/psi4_parameters.html | 6 +- _modules/psi4_step/psi4_step.html | 6 +- _modules/psi4_step/thermochemistry.html | 6 +- .../psi4_step/thermochemistry_parameters.html | 6 +- _modules/psi4_step/thermochemistry_step.html | 6 +- .../tk_accelerated_optimization.html | 6 +- _modules/psi4_step/tk_energy.html | 6 +- _modules/psi4_step/tk_initialization.html | 6 +- _modules/psi4_step/tk_optimization.html | 6 +- _modules/psi4_step/tk_psi4.html | 6 +- _modules/psi4_step/tk_thermochemistry.html | 6 +- _static/basic.css | 2 +- _static/doctools.js | 2 +- _static/documentation_options.js | 2 +- _static/language_data.js | 4 +- _static/searchtools.js | 165 ++-- api/index.html | 6 +- api/modules.html | 19 +- api/psi4_step.html | 118 ++- authors.html | 6 +- developer_guide/contributing.html | 6 +- developer_guide/index.html | 6 +- developer_guide/installation.html | 6 +- developer_guide/usage.html | 6 +- genindex.html | 39 +- getting_started/index.html | 6 +- history.html | 11 +- index.html | 6 +- objects.inv | Bin 1565 -> 1617 bytes py-modindex.html | 11 +- search.html | 6 +- searchindex.js | 2 +- user_guide/index.html | 6 +- 50 files changed, 1265 insertions(+), 202 deletions(-) create mode 100644 _modules/psi4_step/installer.html diff --git a/.buildinfo b/.buildinfo index 59906fa..2826e64 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: 00d735607d2f0027c0b8ec9c25c84daa +config: 5a200e8542c42515f6cc6aad9f6c888a tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_modules/index.html b/_modules/index.html index 7a78cea..ed05cc1 100644 --- a/_modules/index.html +++ b/_modules/index.html @@ -7,7 +7,7 @@ - Overview: module code — SEAMM Psi4 Plug-in 2024.3.17 documentation + Overview: module code — SEAMM Psi4 Plug-in 2024.5.23 documentation @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + @@ -495,6 +495,7 @@

All modules for which code is available

  • psi4_step.initialization
  • psi4_step.initialization_parameters
  • psi4_step.initialization_step
    • +
  • psi4_step.installer
  • psi4_step.optimization
  • psi4_step.optimization_parameters
  • psi4_step.optimization_step
    • diff --git a/_modules/psi4_step/accelerated_optimization.html b/_modules/psi4_step/accelerated_optimization.html index 2ff24ba..63ec097 100644 --- a/_modules/psi4_step/accelerated_optimization.html +++ b/_modules/psi4_step/accelerated_optimization.html @@ -7,7 +7,7 @@ - psi4_step.accelerated_optimization — SEAMM Psi4 Plug-in 2024.3.17 documentation + psi4_step.accelerated_optimization — SEAMM Psi4 Plug-in 2024.5.23 documentation @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/psi4_step/accelerated_optimization_parameters.html b/_modules/psi4_step/accelerated_optimization_parameters.html index f909c2c..a5652b4 100644 --- a/_modules/psi4_step/accelerated_optimization_parameters.html +++ b/_modules/psi4_step/accelerated_optimization_parameters.html @@ -7,7 +7,7 @@ - psi4_step.accelerated_optimization_parameters — SEAMM Psi4 Plug-in 2024.3.17 documentation + psi4_step.accelerated_optimization_parameters — SEAMM Psi4 Plug-in 2024.5.23 documentation @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/psi4_step/accelerated_optimization_step.html b/_modules/psi4_step/accelerated_optimization_step.html index d50e5f5..319a509 100644 --- a/_modules/psi4_step/accelerated_optimization_step.html +++ b/_modules/psi4_step/accelerated_optimization_step.html @@ -7,7 +7,7 @@ - psi4_step.accelerated_optimization_step — SEAMM Psi4 Plug-in 2024.3.17 documentation + psi4_step.accelerated_optimization_step — SEAMM Psi4 Plug-in 2024.5.23 documentation @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/psi4_step/energy.html b/_modules/psi4_step/energy.html index e919f52..9582739 100644 --- a/_modules/psi4_step/energy.html +++ b/_modules/psi4_step/energy.html @@ -7,7 +7,7 @@ - psi4_step.energy — SEAMM Psi4 Plug-in 2024.3.17 documentation + psi4_step.energy — SEAMM Psi4 Plug-in 2024.5.23 documentation @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + @@ -555,7 +555,7 @@

    Source code for psi4_step.energy

         ):
         """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":
@@ -771,6 +771,7 @@ 
    Source code for psi4_step.energy
                     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(
@@ -788,6 +789,7 @@ 
    Source code for psi4_step.energy
                     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(
@@ -830,6 +832,11 @@ 
    Source code for psi4_step.energy
     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/_modules/psi4_step/energy_parameters.html b/_modules/psi4_step/energy_parameters.html
index 2a6060a..c4b31f1 100644
--- a/_modules/psi4_step/energy_parameters.html
+++ b/_modules/psi4_step/energy_parameters.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.energy_parameters — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.energy_parameters — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/energy_step.html b/_modules/psi4_step/energy_step.html
index ebf9fa8..404437b 100644
--- a/_modules/psi4_step/energy_step.html
+++ b/_modules/psi4_step/energy_step.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.energy_step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.energy_step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/initialization.html b/_modules/psi4_step/initialization.html
index eba4c2c..808a55f 100644
--- a/_modules/psi4_step/initialization.html
+++ b/_modules/psi4_step/initialization.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.initialization — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.initialization — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/initialization_parameters.html b/_modules/psi4_step/initialization_parameters.html
index 330f7a5..4cefe8c 100644
--- a/_modules/psi4_step/initialization_parameters.html
+++ b/_modules/psi4_step/initialization_parameters.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.initialization_parameters — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.initialization_parameters — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/initialization_step.html b/_modules/psi4_step/initialization_step.html
index 1d185c8..267255d 100644
--- a/_modules/psi4_step/initialization_step.html
+++ b/_modules/psi4_step/initialization_step.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.initialization_step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.initialization_step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/installer.html b/_modules/psi4_step/installer.html
new file mode 100644
index 0000000..a0d075d
--- /dev/null
+++ b/_modules/psi4_step/installer.html
@@ -0,0 +1,864 @@
+
+
+
+
+
+
+  
+    
+    
+    psi4_step.installer — SEAMM Psi4 Plug-in 2024.5.23 documentation
+  
+  
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+    
    
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+  Ctrl+K
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+              
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+                
    
+                  
+  
    Source code for psi4_step.installer
    +# -*- coding: utf-8 -*-
+
+"""Installer for the Psi4 plug-in.
+
+This handles any further installation needed after installing the Python
+package `psi4-step`.
+"""
+
+import logging
+from pathlib import Path
+import pkg_resources
+import subprocess
+
+import seamm_installer
+
+logger = logging.getLogger(__name__)
+
+
+
    
+[docs]
+class Installer(seamm_installer.InstallerBase):
+    """Handle further installation needed after installing psi4-step.
+
+    The Python package `psi4-step` should already be installed, using `pip`,
+    `conda`, or similar. This plug-in-specific installer then checks for the
+    Psi4 executable, installing it if needed, and registers its
+    location in seamm.ini.
+
+    There are a number of ways to determine which are the correct Psi4
+    executables to use. The aim of this installer is to help the user locate
+    the executables. There are a number of possibilities
+
+    1. The correct executables are already available.
+
+        #. If they are already registered in `seamm.ini` there is nothing else
+           to do.
+
+        #. They may be in the current path, in which case they need to be added
+           to `seamm.ini`.
+
+        #. If a module system is in use, a module may need to be loaded to give
+           access to Psi4.
+
+        #. They cannot be found automatically, so the user needs to locate the
+           executables for the installer.
+
+    #. Psi4 is not installed on the machine. In this case they can be
+       installed in a Conda environment. There is one choice
+
+        #. They can be installed in a separate environment, `seamm-psi4` by
+           default.
+    """
+
+    def __init__(self, logger=logger):
+        # Call the base class initialization, which sets up the commandline
+        # parser, amongst other things.
+        super().__init__(logger=logger)
+
+        logger.debug("Initializing the Psi4 installer object.")
+
+        self.section = "psi4-step"
+        self.executables = ["psi4"]
+        self.resource_path = Path(pkg_resources.resource_filename(__name__, "data/"))
+
+        # The environment.yaml file for Conda installations.
+        logger.debug(f"data directory: {self.resource_path}")
+        self.environment_file = self.resource_path / "seamm-psi4.yml"
+
+
    
+[docs]
+    def check(self):
+        """Check the status of the Psi4 installation."""
+        print("Checking the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file did not exist. Created {path}")
+
+        self.exe_config.path = path
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().check()
    
+
+
+
    
+[docs]
+    def install(self):
+        """Install Psi4 in a conda environment."""
+        print("Installing Psi4.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file did not exist. Created {path}")
+
+        self.exe_config.path = path
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().install()
    
+
+
+
    
+[docs]
+    def show(self):
+        """Show the status of the Psi4 installation."""
+        print("Showing the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file does not exist at {path}")
+            print("    The 'check' command will create it if Psi4 is installed.")
+            print("    Otherwise 'install' will install Psi4.")
+            return
+
+        self.exe_config.path = path
+
+        if not self.exe_config.section_exists("local"):
+            print(
+                "    Psi4 is not configured: there is no 'local' section in "
+                f"     {path}."
+            )
+            return
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().show()
    
+
+
+
    
+[docs]
+    def uninstall(self):
+        """Uninstall the Psi4 installation."""
+        print("Uninstall the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(
+                f""""    The psi4.ini file does not exist at {path}
+    Perhaps Psi4 is not installed, but if it is the 'check' command may locate it
+    and create the ini file, after which 'uninstall' will remove it."""
+            )
+            return
+
+        self.exe_config.path = path
+
+        if not self.exe_config.section_exists("local"):
+            print(
+                f""""    The psi4.ini file at {path} does not have local section.
+    Perhaps Psi4 not installed, but if it is the 'check' command may locate it
+    and update the ini file, after which 'uninstall' will remove it."""
+            )
+            return
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().uninstall()
    
+
+
+
    
+[docs]
+    def update(self):
+        """Updates the Psi4 installation."""
+        print("Updating the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file did not exist. Created {path}")
+
+        self.exe_config.path = path
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().update()
    
+
+
+
    
+[docs]
+    def exe_version(self, config):
+        """Get the version of the Psi4 executable.
+
+        Parameters
+        ----------
+        config : dict
+            Dictionary of configuration parameters from psi4.ini
+
+        Returns
+        -------
+        str, str
+            "Psi4" and the version reported by the executable, or 'unknown'.
+        """
+        environment = config["conda-environment"]
+        conda = config["conda"]
+        if environment[0] == "~":
+            environment = str(Path(environment).expanduser())
+            command = f"'{conda}' run --live-stream -p '{environment}' psi4 --version"
+        elif Path(environment).is_absolute():
+            command = f"'{conda}' run --live-stream -p '{environment}' psi4 --version"
+        else:
+            command = f"'{conda}' run --live-stream -n '{environment}' psi4 --version"
+
+        logger.debug(f"    Running {command}")
+        try:
+            result = subprocess.run(
+                command,
+                stdin=subprocess.DEVNULL,
+                capture_output=True,
+                text=True,
+                shell=True,
+            )
+        except Exception as e:
+            logger.debug(f"    Failed to run {command}: {e}")
+            version = "unknown"
+        else:
+            version = "unknown"
+            lines = result.stdout.splitlines()
+            for line in lines:
+                line = line.strip()
+                tmp = line.split()
+                if len(tmp) == 1:
+                    version = tmp[0]
+                    break
+
+        # Psi4 tends to leave timing.dat floating around. :-(
+        timing = Path("timer.dat")
+        if timing.exists():
+            try:
+                timing.unlink()
+            except Exception:
+                pass
+
+        return "Psi4", version
    
+
    
+
+
    
+
+                
    
+              
+              
+              
+              
+              
+                
    
+                  
+
    
+
    
+                
    
+              
+            
    
+            
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+              
+                
    
+              
+            
+          
    
+          
    
+            
+          
    
+        
+      
    
+    
    
+  
    
+  
+  
+  
+
+
+  
+  
+
\ No newline at end of file
diff --git a/_modules/psi4_step/optimization.html b/_modules/psi4_step/optimization.html
index cd4010e..ca62ff9 100644
--- a/_modules/psi4_step/optimization.html
+++ b/_modules/psi4_step/optimization.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.optimization — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.optimization — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/optimization_parameters.html b/_modules/psi4_step/optimization_parameters.html
index fe602b5..cb07ab7 100644
--- a/_modules/psi4_step/optimization_parameters.html
+++ b/_modules/psi4_step/optimization_parameters.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.optimization_parameters — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.optimization_parameters — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/optimization_step.html b/_modules/psi4_step/optimization_step.html
index 6d450aa..5c32ef2 100644
--- a/_modules/psi4_step/optimization_step.html
+++ b/_modules/psi4_step/optimization_step.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.optimization_step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.optimization_step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/optimizer.html b/_modules/psi4_step/optimizer.html
index 81d9e4b..0da129e 100644
--- a/_modules/psi4_step/optimizer.html
+++ b/_modules/psi4_step/optimizer.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.optimizer — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.optimizer — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/psi4.html b/_modules/psi4_step/psi4.html
index 0827430..37171e7 100644
--- a/_modules/psi4_step/psi4.html
+++ b/_modules/psi4_step/psi4.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.psi4 — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.psi4 — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/psi4_parameters.html b/_modules/psi4_step/psi4_parameters.html
index e543554..98f20b0 100644
--- a/_modules/psi4_step/psi4_parameters.html
+++ b/_modules/psi4_step/psi4_parameters.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.psi4_parameters — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.psi4_parameters — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/psi4_step.html b/_modules/psi4_step/psi4_step.html
index d71ffc9..2b0ec18 100644
--- a/_modules/psi4_step/psi4_step.html
+++ b/_modules/psi4_step/psi4_step.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.psi4_step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.psi4_step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/thermochemistry.html b/_modules/psi4_step/thermochemistry.html
index 6f503a9..dc7a560 100644
--- a/_modules/psi4_step/thermochemistry.html
+++ b/_modules/psi4_step/thermochemistry.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.thermochemistry — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.thermochemistry — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/thermochemistry_parameters.html b/_modules/psi4_step/thermochemistry_parameters.html
index 957bb72..acde5bd 100644
--- a/_modules/psi4_step/thermochemistry_parameters.html
+++ b/_modules/psi4_step/thermochemistry_parameters.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.thermochemistry_parameters — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.thermochemistry_parameters — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/thermochemistry_step.html b/_modules/psi4_step/thermochemistry_step.html
index 9d4be82..d995447 100644
--- a/_modules/psi4_step/thermochemistry_step.html
+++ b/_modules/psi4_step/thermochemistry_step.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.thermochemistry_step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.thermochemistry_step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/tk_accelerated_optimization.html b/_modules/psi4_step/tk_accelerated_optimization.html
index 5c2097d..3c8f132 100644
--- a/_modules/psi4_step/tk_accelerated_optimization.html
+++ b/_modules/psi4_step/tk_accelerated_optimization.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.tk_accelerated_optimization — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.tk_accelerated_optimization — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/tk_energy.html b/_modules/psi4_step/tk_energy.html
index b16398e..beaf091 100644
--- a/_modules/psi4_step/tk_energy.html
+++ b/_modules/psi4_step/tk_energy.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.tk_energy — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.tk_energy — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/tk_initialization.html b/_modules/psi4_step/tk_initialization.html
index 1b985bf..e3c03b8 100644
--- a/_modules/psi4_step/tk_initialization.html
+++ b/_modules/psi4_step/tk_initialization.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.tk_initialization — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.tk_initialization — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/tk_optimization.html b/_modules/psi4_step/tk_optimization.html
index 6b3a63d..43f4a4d 100644
--- a/_modules/psi4_step/tk_optimization.html
+++ b/_modules/psi4_step/tk_optimization.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.tk_optimization — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.tk_optimization — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/tk_psi4.html b/_modules/psi4_step/tk_psi4.html
index 1449707..efc2ece 100644
--- a/_modules/psi4_step/tk_psi4.html
+++ b/_modules/psi4_step/tk_psi4.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.tk_psi4 — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.tk_psi4 — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_modules/psi4_step/tk_thermochemistry.html b/_modules/psi4_step/tk_thermochemistry.html
index cfa875e..1f887a4 100644
--- a/_modules/psi4_step/tk_thermochemistry.html
+++ b/_modules/psi4_step/tk_thermochemistry.html
@@ -7,7 +7,7 @@
   
     
     
-    psi4_step.tk_thermochemistry — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step.tk_thermochemistry — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/_static/basic.css b/_static/basic.css
index e760386..2af6139 100644
--- a/_static/basic.css
+++ b/_static/basic.css
@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- basic theme.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
diff --git a/_static/doctools.js b/_static/doctools.js
index d06a71d..4d67807 100644
--- a/_static/doctools.js
+++ b/_static/doctools.js
@@ -4,7 +4,7 @@
  *
  * Base JavaScript utilities for all Sphinx HTML documentation.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
diff --git a/_static/documentation_options.js b/_static/documentation_options.js
index 982b1e4..44d672f 100644
--- a/_static/documentation_options.js
+++ b/_static/documentation_options.js
@@ -1,5 +1,5 @@
 const DOCUMENTATION_OPTIONS = {
-    VERSION: '2024.3.17',
+    VERSION: '2024.5.23',
     LANGUAGE: 'en',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',
diff --git a/_static/language_data.js b/_static/language_data.js
index 250f566..367b8ed 100644
--- a/_static/language_data.js
+++ b/_static/language_data.js
@@ -5,7 +5,7 @@
  * This script contains the language-specific data used by searchtools.js,
  * namely the list of stopwords, stemmer, scorer and splitter.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -13,7 +13,7 @@
 var stopwords = ["a", "and", "are", "as", "at", "be", "but", "by", "for", "if", "in", "into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"];
 
 
-/* Non-minified version is copied as a separate JS file, is available */
+/* Non-minified version is copied as a separate JS file, if available */
 
 /**
  * Porter Stemmer
diff --git a/_static/searchtools.js b/_static/searchtools.js
index 7918c3f..92da3f8 100644
--- a/_static/searchtools.js
+++ b/_static/searchtools.js
@@ -4,7 +4,7 @@
  *
  * Sphinx JavaScript utilities for the full-text search.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -99,7 +99,7 @@ const _displayItem = (item, searchTerms, highlightTerms) => {
       .then((data) => {
         if (data)
           listItem.appendChild(
-            Search.makeSearchSummary(data, searchTerms)
+            Search.makeSearchSummary(data, searchTerms, anchor)
           );
         // highlight search terms in the summary
         if (SPHINX_HIGHLIGHT_ENABLED)  // set in sphinx_highlight.js
@@ -116,8 +116,8 @@ const _finishSearch = (resultCount) => {
     );
   else
     Search.status.innerText = _(
-      `Search finished, found ${resultCount} page(s) matching the search query.`
-    );
+      "Search finished, found ${resultCount} page(s) matching the search query."
+    ).replace('${resultCount}', resultCount);
 };
 const _displayNextItem = (
   results,
@@ -137,6 +137,22 @@ const _displayNextItem = (
   // search finished, update title and status message
   else _finishSearch(resultCount);
 };
+// Helper function used by query() to order search results.
+// Each input is an array of [docname, title, anchor, descr, score, filename].
+// Order the results by score (in opposite order of appearance, since the
+// `_displayNextItem` function uses pop() to retrieve items) and then alphabetically.
+const _orderResultsByScoreThenName = (a, b) => {
+  const leftScore = a[4];
+  const rightScore = b[4];
+  if (leftScore === rightScore) {
+    // same score: sort alphabetically
+    const leftTitle = a[1].toLowerCase();
+    const rightTitle = b[1].toLowerCase();
+    if (leftTitle === rightTitle) return 0;
+    return leftTitle > rightTitle ? -1 : 1; // inverted is intentional
+  }
+  return leftScore > rightScore ? 1 : -1;
+};
 
 /**
  * Default splitQuery function. Can be overridden in ``sphinx.search`` with a
@@ -160,13 +176,26 @@ const Search = {
   _queued_query: null,
   _pulse_status: -1,
 
-  htmlToText: (htmlString) => {
+  htmlToText: (htmlString, anchor) => {
     const htmlElement = new DOMParser().parseFromString(htmlString, 'text/html');
-    htmlElement.querySelectorAll(".headerlink").forEach((el) => { el.remove() });
+    for (const removalQuery of [".headerlinks", "script", "style"]) {
+      htmlElement.querySelectorAll(removalQuery).forEach((el) => { el.remove() });
+    }
+    if (anchor) {
+      const anchorContent = htmlElement.querySelector(`[role="main"] ${anchor}`);
+      if (anchorContent) return anchorContent.textContent;
+
+      console.warn(
+        `Anchored content block not found. Sphinx search tries to obtain it via DOM query '[role=main] ${anchor}'. Check your theme or template.`
+      );
+    }
+
+    // if anchor not specified or not found, fall back to main content
     const docContent = htmlElement.querySelector('[role="main"]');
-    if (docContent !== undefined) return docContent.textContent;
+    if (docContent) return docContent.textContent;
+
     console.warn(
-      "Content block not found. Sphinx search tries to obtain it via '[role=main]'. Could you check your theme or template."
+      "Content block not found. Sphinx search tries to obtain it via DOM query '[role=main]'. Check your theme or template."
     );
     return "";
   },
@@ -239,16 +268,7 @@ const Search = {
     else Search.deferQuery(query);
   },
 
-  /**
-   * execute search (requires search index to be loaded)
-   */
-  query: (query) => {
-    const filenames = Search._index.filenames;
-    const docNames = Search._index.docnames;
-    const titles = Search._index.titles;
-    const allTitles = Search._index.alltitles;
-    const indexEntries = Search._index.indexentries;
-
+  _parseQuery: (query) => {
     // stem the search terms and add them to the correct list
     const stemmer = new Stemmer();
     const searchTerms = new Set();
@@ -284,16 +304,32 @@ const Search = {
     // console.info("required: ", [...searchTerms]);
     // console.info("excluded: ", [...excludedTerms]);
 
-    // array of [docname, title, anchor, descr, score, filename]
-    let results = [];
+    return [query, searchTerms, excludedTerms, highlightTerms, objectTerms];
+  },
+
+  /**
+   * execute search (requires search index to be loaded)
+   */
+  _performSearch: (query, searchTerms, excludedTerms, highlightTerms, objectTerms) => {
+    const filenames = Search._index.filenames;
+    const docNames = Search._index.docnames;
+    const titles = Search._index.titles;
+    const allTitles = Search._index.alltitles;
+    const indexEntries = Search._index.indexentries;
+
+    // Collect multiple result groups to be sorted separately and then ordered.
+    // Each is an array of [docname, title, anchor, descr, score, filename].
+    const normalResults = [];
+    const nonMainIndexResults = [];
+
     _removeChildren(document.getElementById("search-progress"));
 
-    const queryLower = query.toLowerCase();
+    const queryLower = query.toLowerCase().trim();
     for (const [title, foundTitles] of Object.entries(allTitles)) {
-      if (title.toLowerCase().includes(queryLower) && (queryLower.length >= title.length/2)) {
+      if (title.toLowerCase().trim().includes(queryLower) && (queryLower.length >= title.length/2)) {
         for (const [file, id] of foundTitles) {
           let score = Math.round(100 * queryLower.length / title.length)
-          results.push([
+          normalResults.push([
             docNames[file],
             titles[file] !== title ? `${titles[file]} > ${title}` : title,
             id !== null ? "#" + id : "",
@@ -308,46 +344,47 @@ const Search = {
     // search for explicit entries in index directives
     for (const [entry, foundEntries] of Object.entries(indexEntries)) {
       if (entry.includes(queryLower) && (queryLower.length >= entry.length/2)) {
-        for (const [file, id] of foundEntries) {
-          let score = Math.round(100 * queryLower.length / entry.length)
-          results.push([
+        for (const [file, id, isMain] of foundEntries) {
+          const score = Math.round(100 * queryLower.length / entry.length);
+          const result = [
             docNames[file],
             titles[file],
             id ? "#" + id : "",
             null,
             score,
             filenames[file],
-          ]);
+          ];
+          if (isMain) {
+            normalResults.push(result);
+          } else {
+            nonMainIndexResults.push(result);
+          }
         }
       }
     }
 
     // lookup as object
     objectTerms.forEach((term) =>
-      results.push(...Search.performObjectSearch(term, objectTerms))
+      normalResults.push(...Search.performObjectSearch(term, objectTerms))
     );
 
     // lookup as search terms in fulltext
-    results.push(...Search.performTermsSearch(searchTerms, excludedTerms));
+    normalResults.push(...Search.performTermsSearch(searchTerms, excludedTerms));
 
     // let the scorer override scores with a custom scoring function
-    if (Scorer.score) results.forEach((item) => (item[4] = Scorer.score(item)));
-
-    // now sort the results by score (in opposite order of appearance, since the
-    // display function below uses pop() to retrieve items) and then
-    // alphabetically
-    results.sort((a, b) => {
-      const leftScore = a[4];
-      const rightScore = b[4];
-      if (leftScore === rightScore) {
-        // same score: sort alphabetically
-        const leftTitle = a[1].toLowerCase();
-        const rightTitle = b[1].toLowerCase();
-        if (leftTitle === rightTitle) return 0;
-        return leftTitle > rightTitle ? -1 : 1; // inverted is intentional
-      }
-      return leftScore > rightScore ? 1 : -1;
-    });
+    if (Scorer.score) {
+      normalResults.forEach((item) => (item[4] = Scorer.score(item)));
+      nonMainIndexResults.forEach((item) => (item[4] = Scorer.score(item)));
+    }
+
+    // Sort each group of results by score and then alphabetically by name.
+    normalResults.sort(_orderResultsByScoreThenName);
+    nonMainIndexResults.sort(_orderResultsByScoreThenName);
+
+    // Combine the result groups in (reverse) order.
+    // Non-main index entries are typically arbitrary cross-references,
+    // so display them after other results.
+    let results = [...nonMainIndexResults, ...normalResults];
 
     // remove duplicate search results
     // note the reversing of results, so that in the case of duplicates, the highest-scoring entry is kept
@@ -361,7 +398,12 @@ const Search = {
       return acc;
     }, []);
 
-    results = results.reverse();
+    return results.reverse();
+  },
+
+  query: (query) => {
+    const [searchQuery, searchTerms, excludedTerms, highlightTerms, objectTerms] = Search._parseQuery(query);
+    const results = Search._performSearch(searchQuery, searchTerms, excludedTerms, highlightTerms, objectTerms);
 
     // for debugging
     //Search.lastresults = results.slice();  // a copy
@@ -466,14 +508,18 @@ const Search = {
       // add support for partial matches
       if (word.length > 2) {
         const escapedWord = _escapeRegExp(word);
-        Object.keys(terms).forEach((term) => {
-          if (term.match(escapedWord) && !terms[word])
-            arr.push({ files: terms[term], score: Scorer.partialTerm });
-        });
-        Object.keys(titleTerms).forEach((term) => {
-          if (term.match(escapedWord) && !titleTerms[word])
-            arr.push({ files: titleTerms[word], score: Scorer.partialTitle });
-        });
+        if (!terms.hasOwnProperty(word)) {
+          Object.keys(terms).forEach((term) => {
+            if (term.match(escapedWord))
+              arr.push({ files: terms[term], score: Scorer.partialTerm });
+          });
+        }
+        if (!titleTerms.hasOwnProperty(word)) {
+          Object.keys(titleTerms).forEach((term) => {
+            if (term.match(escapedWord))
+              arr.push({ files: titleTerms[term], score: Scorer.partialTitle });
+          });
+        }
       }
 
       // no match but word was a required one
@@ -496,9 +542,8 @@ const Search = {
 
       // create the mapping
       files.forEach((file) => {
-        if (fileMap.has(file) && fileMap.get(file).indexOf(word) === -1)
-          fileMap.get(file).push(word);
-        else fileMap.set(file, [word]);
+        if (!fileMap.has(file)) fileMap.set(file, [word]);
+        else if (fileMap.get(file).indexOf(word) === -1) fileMap.get(file).push(word);
       });
     });
 
@@ -549,8 +594,8 @@ const Search = {
    * search summary for a given text. keywords is a list
    * of stemmed words.
    */
-  makeSearchSummary: (htmlText, keywords) => {
-    const text = Search.htmlToText(htmlText);
+  makeSearchSummary: (htmlText, keywords, anchor) => {
+    const text = Search.htmlToText(htmlText, anchor);
     if (text === "") return null;
 
     const textLower = text.toLowerCase();
diff --git a/api/index.html b/api/index.html
index 98f3e43..60c697b 100644
--- a/api/index.html
+++ b/api/index.html
@@ -8,7 +8,7 @@
     
     
 
-    API Documentation — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    API Documentation — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -46,8 +46,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/api/modules.html b/api/modules.html
index 8dbaedb..64df83b 100644
--- a/api/modules.html
+++ b/api/modules.html
@@ -8,7 +8,7 @@
     
     
 
-    psi4_step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -46,8 +46,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
@@ -607,7 +607,18 @@ 
    psi4_steppsi4_step.installer module
+
  • psi4_step.installer module
+
    • 
 
  • psi4_step.optimization module
      
 
    • Optimization
        
 
      • Optimization.description_text()
        • 
diff --git a/api/psi4_step.html b/api/psi4_step.html
index bf9023c..aef73d6 100644
--- a/api/psi4_step.html
+++ b/api/psi4_step.html
@@ -8,7 +8,7 @@
     
     
 
-    psi4_step package — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    psi4_step package — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -46,8 +46,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
@@ -861,8 +861,97 @@ 
        Submodules
-
        psi4_step.installer module#
        
+
        
+
        psi4_step.installer module#
        
+
        Installer for the Psi4 plug-in.
        
+
        This handles any further installation needed after installing the Python
+package psi4-step.
        
+
        
+
        
+class psi4_step.installer.Installer(logger=<Logger psi4_step.installer (WARNING)>)[source]#
        
+
        Bases: InstallerBase
        
+
        Handle further installation needed after installing psi4-step.
        
+
        The Python package psi4-step should already be installed, using pip,
+conda, or similar. This plug-in-specific installer then checks for the
+Psi4 executable, installing it if needed, and registers its
+location in seamm.ini.
        
+
        There are a number of ways to determine which are the correct Psi4
+executables to use. The aim of this installer is to help the user locate
+the executables. There are a number of possibilities
        
+
          
+
        1. The correct executables are already available.
          
+
          
+
            
+
          1. If they are already registered in seamm.ini there is nothing else
+to do.
            2. 
+
          2. They may be in the current path, in which case they need to be added
+to seamm.ini.
            3. 
+
          3. If a module system is in use, a module may need to be loaded to give
+access to Psi4.
            4. 
+
          4. They cannot be found automatically, so the user needs to locate the
+executables for the installer.
            5. 
+
          
+
          
+
          2. 
+
        2. Psi4 is not installed on the machine. In this case they can be
+installed in a Conda environment. There is one choice
          
+
          
+
            
+
          1. They can be installed in a separate environment, seamm-psi4 by
+default.
            2. 
+
          
+
          
+
          3. 
+
        
+
        
+
        
+check()[source]#
        
+
        Check the status of the Psi4 installation.
        
+
        
+
+
        
+
        
+exe_version(config)[source]#
        
+
        Get the version of the Psi4 executable.
        
+
        
+
        Parameters:
        
+
        config (dict) – Dictionary of configuration parameters from psi4.ini
        
+
        
+
        Returns:
        
+
        “Psi4” and the version reported by the executable, or ‘unknown’.
        
+
        
+
        Return type:
        
+
        str, str
        
+
        
+
        
+
        
+
+
        
+
        
+install()[source]#
        
+
        Install Psi4 in a conda environment.
        
+
        
+
+
        
+
        
+show()[source]#
        
+
        Show the status of the Psi4 installation.
        
+
        
+
+
        
+
        
+uninstall()[source]#
        
+
        Uninstall the Psi4 installation.
        
+
        
+
+
        
+
        
+update()[source]#
        
+
        Updates the Psi4 installation.
        
+
        
+
+
        
+
 
        
 
        
 
        psi4_step.optimization module#
        
@@ -1211,7 +1300,7 @@ 
        Fields#
 
        Parameters:
        
 
          
-
        • parameters ({'kind', 'default', 'default_units', 'enumeration',) – 
          • 
+
        • parameters ({'kind', 'default', 'default_units', 'enumeration',)
          • 
 
        • 'format_string' – A dictionary containing the parameters for the current step.
 Each key of the dictionary is a dictionary that contains the
 the following keys: kind, default, default_units, enumeration,
@@ -2066,7 +2155,7 @@ 
          Fields#
 
          
 
          Parameters:
          
-
          None – 
          
+
          None
          
 
          
 
          Return type:
          
 
          None
          
@@ -2090,7 +2179,7 @@ 
          Fields#
 
          
 
          Parameters:
          
-
          widget (Tk Widget = None) – 
          
+
          widget (Tk Widget = None)
          
 
          
 
          Return type:
          
 
          None
          
@@ -2257,7 +2346,18 @@ 
          Fields#
 
        
 
-
      • psi4_step.installer module
        • 
+
      • psi4_step.installer module
+
        • 
 
      • psi4_step.optimization module
   
          
+      
        • show() (psi4_step.installer.Installer method)
+
          • 
       
        • sub_tk_flowchart (psi4_step.tk_psi4.TkPsi4 attribute)
 
          • 
       
        • subflowchart (psi4_step.psi4.Psi4 attribute)
@@ -1192,6 +1211,12 @@ 
          T
          
 
          U
          
 
+  
diff --git a/getting_started/index.html b/getting_started/index.html
index 97dbadc..16a6aa9 100644
--- a/getting_started/index.html
+++ b/getting_started/index.html
@@ -8,7 +8,7 @@
     
 
-    Getting Started — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    Getting Started — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -46,8 +46,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
-    
-    
+    
+    
diff --git a/history.html b/history.html
index 4194a92..8d8a624 100644
--- a/history.html
+++ b/history.html
@@ -8,7 +8,7 @@
     
 
-    History — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    History — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -46,8 +46,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
-    
-    
+    
+    
@@ -501,6 +501,11 @@
   
          
 
          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/index.html b/index.html
index ec42625..fdbcbc2 100644
--- a/index.html
+++ b/index.html
@@ -8,7 +8,7 @@
     
     
 
-    Psi4 Step — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    Psi4 Step — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -46,8 +46,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/objects.inv b/objects.inv
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-    Python Module Index — SEAMM Psi4 Plug-in 2024.3.17 documentation
+    Python Module Index — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -45,8 +45,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
@@ -524,6 +524,11 @@ 
            Python Module Index
            
        
          
+     
+       
+       
          
   
     
 
     
     
     
     
 
     
     
        
        psi4_step.initialization_step
        
             
+       psi4_step.installer
+       
          
      
          
        
           
diff --git a/search.html b/search.html
index 65f1aeb..05c820c 100644
--- a/search.html
+++ b/search.html
@@ -6,7 +6,7 @@
 
   
     
-    Search - SEAMM Psi4 Plug-in 2024.3.17 documentation
+    Search - SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
@@ -44,8 +44,8 @@
 })(window,document,'script','dataLayer','GTM-PQXXTJ2');
 
 
-    
-    
+    
+    
     
     
     
diff --git a/searchindex.js b/searchindex.js
index cfd2561..ad2878c 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
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diff --git a/user_guide/index.html b/user_guide/index.html
index 6f2e1a8..a27b283 100644
--- a/user_guide/index.html
+++ b/user_guide/index.html
@@ -8,7 +8,7 @@
     
     
 
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+    User Guide — SEAMM Psi4 Plug-in 2024.5.23 documentation
   
   
   
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+    
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