rowan-python 3.0.8__tar.gz → 3.0.9__tar.gz

{rowan_python-3.0.8 → rowan_python-3.0.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.8
+Version: 3.0.9
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames<=0.0.182
+Requires-Dist: stjames>=0.0.183
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-3.0.8 → rowan_python-3.0.9}/examples/multistage_optimization.py

@@ -1,11 +1,8 @@
 """
 Perform a multistage geometry optimization using the Rowan API.
 
-Available modes:
-- "reckless": Fastest, least accurate
-- "rapid": Good balance of speed and accuracy (default)
-- "careful": More accurate, slower
-- "meticulous": Most accurate, slowest
+Each entry of `optimization_settings` runs in order; `singlepoint_settings`
+runs last on the final geometry.
 
 See documentation at: https://docs.rowansci.com/science/workflows/multistage-optimization
 """
@@ -16,9 +13,17 @@ import rowan
 # rowan.api_key = "rowan-sk..."
 folder = rowan.get_folder("examples")
 
+# r2scan_3c//gfn2_xtb//gfn_ff stack: GFN-FF pre-opt, GFN2-xTB opt, R²SCAN-3c singlepoint.
+optimization_settings = [
+    rowan.Settings(method=rowan.Method.GFN_FF, tasks=[rowan.Task.OPTIMIZE]),
+    rowan.Settings(method=rowan.Method.GFN2_XTB, tasks=[rowan.Task.OPTIMIZE]),
+]
+singlepoint_settings = rowan.Settings(method=rowan.Method.R2SCAN3C, tasks=[rowan.Task.ENERGY])
+
 workflow = rowan.submit_multistage_optimization_workflow(
     initial_molecule=rowan.Molecule.from_smiles("C1CCC1"),  # cyclobutane
-    mode="rapid",
+    optimization_settings=optimization_settings,
+    singlepoint_settings=singlepoint_settings,
     name="Multistage optimization cyclobutane",
     folder=folder,
 )

{rowan_python-3.0.8 → rowan_python-3.0.9}/examples/spin_states.py

@@ -2,13 +2,8 @@
 Calculate spin state energies using the Rowan API.
 
 This workflow predicts the lowest energy spin state by running multistage
-optimizations at different spin multiplicities.
-
-Available modes:
-- "reckless": Fastest, least accurate
-- "rapid": Good balance of speed and accuracy (default)
-- "careful": More accurate, slower
-- "meticulous": Most accurate, slowest
+optimizations at different spin multiplicities. The same
+`MultiStageOptSettings` is applied to each multiplicity.
 
 See documentation at: https://docs.rowansci.com/science/workflows/spin-states
 """
@@ -19,11 +14,19 @@ import rowan
 # rowan.api_key = "rowan-sk..."
 folder = rowan.get_folder("examples")
 
+# r2scan_3c//gfn2_xtb stack: GFN2-xTB opt, R²SCAN-3c singlepoint.
+mso_settings = rowan.MultiStageOptSettings(
+    optimization_settings=[
+        rowan.Settings(method=rowan.Method.GFN2_XTB, tasks=[rowan.Task.OPTIMIZE]),
+    ],
+    singlepoint_settings=rowan.Settings(method=rowan.Method.R2SCAN3C, tasks=[rowan.Task.ENERGY]),
+)
+
 # Methylene (CH2) - classic spin states example, triplet is ground state
 workflow = rowan.submit_spin_states_workflow(
     initial_molecule=rowan.Molecule.from_smiles("[CH2]"),
     states=[1, 3],  # singlet vs triplet
-    mode="rapid",
+    multistage_opt_settings=mso_settings,
     name="Methylene spin states",
     folder=folder,
 )

{rowan_python-3.0.8 → rowan_python-3.0.9}/examples/strain.py

@@ -8,7 +8,7 @@ folder = rowan.get_folder("examples")
 # here we'll investigate the strain of the autogenerated hexane conformer
 workflow = rowan.submit_strain_workflow(
     initial_molecule=rowan.Molecule.from_smiles("CCCCCC"),
-    name="test autogen hexane strain",
+    name="Hexane Strain",
     folder=folder,
 )