Merge pull request #16 from molssi-seamm/dev

Removed dependency on OptKing for time-being

docs/conf.py

@@ -125,7 +125,7 @@
 # documentation.
 # html_theme_options = {}
 html_theme_options = {
-    "github_url": "https://github.com/molssi-seamm/geometry_analysis_step",
+    "github_url": "https://github.com/molssi-seamm/psi4_step",
     "twitter_url": "https://twitter.com/MolSSI_NSF",
     "logo": {
         "image_light": "SEAMM logo.png",

docs/index.rst

@@ -44,7 +44,7 @@ code feature shared-memory parallelization to run efficiently on multi-core mach
    .. grid-item-card:: API Reference
       :margin: 0 3 0 0
 
-      The API for the Geometry Analysis Step
+      The API for the Psi4 Step
 
       .. button-link:: ./api/index.html
 	 :color: primary

psi4_step/psi4_parameters.py

@@ -53,7 +53,7 @@ class Psi4Parameters(seamm.Parameters):
     parameters['description'] : str
         A short string used as a prompt in the GUI.
 
-    parameters['help_text']: tuple
+    parameters['help_text'] : tuple
         A longer string to display as help for the user.
 
     See Also
@@ -96,12 +96,12 @@ def __init__(self, defaults={}, data=None):
 
         Parameters
         ----------
-            defaults: dict
-                A dictionary of parameters to initialize. The parameters
-                above are used first and any given will override/add to them.
-            data: dict
-                A dictionary of keys and a subdictionary with value and units
-                for updating the current, default values.
+        defaults: dict
+            A dictionary of parameters to initialize. The parameters
+            above are used first and any given will override/add to them.
+        data: dict
+            A dictionary of keys and a subdictionary with value and units
+            for updating the current, default values.
 
         """
 

requirements.txt

@@ -1,5 +1,5 @@
 numpy
-optking
+# optking
 psutil
 scipy
 seamm

setup.py

@@ -72,13 +72,11 @@
             'Energy = psi4_step:EnergyStep',
             'Initialization = psi4_step:InitializationStep',
             'Optimization = psi4_step:OptimizationStep',
-            'AcceleratedOptimization = psi4_step:AcceleratedOptimizationStep',
         ],
         'org.molssi.seamm.psi4.tk': [
             'Energy = psi4_step:EnergyStep',
             'Initialization = psi4_step:InitializationStep',
             'Optimization = psi4_step:OptimizationStep',
-            'AcceleratedOptimization = psi4_step:AcceleratedOptimizationStep',
         ],
     }
 )