Merge pull request #38 from molssi-seamm/dev

Optimization and thermochemistry enhancements

Author: seamm

HISTORY.rst

@@ -1,6 +1,13 @@
 =======
 History
 =======
+2025.3.9 -- Optimization and thermochemistry enhancements
+   * Expanded the output to include gap, HOMO, LUMO, RMSD between initial and final
+     structure for optimizations, dipole moment, etc.
+   * Added control for updating the structure after optimization.
+   * Added enthalpy of formation to the thermochemistry output for known basis sets.
+   * Updated the installation to work with recent changes.
+     
 2024.12.7 -- Minor update due to changes in molsystem
    * The molsystem was updated to improve the handling of properties. This required
      changes in this module to match the new molsystem.

devtools/conda-envs/test_env.yaml

@@ -11,7 +11,9 @@ dependencies:
   # Of the code
   - cclib
   - numpy
-  - optking
+  # - optking
+  - pandas
+  - py-cpuinfo
   - scipy
   - seamm
   - seamm-installer

psi4_step/__init__.py

@@ -34,17 +34,6 @@
 from .optimization_step import OptimizationStep  # noqa: F401
 from .tk_optimization import TkOptimization  # noqa: F401
 
-# from .accelerated_optimization import AcceleratedOptimization  # noqa: F401
-# from .accelerated_optimization_parameters import (  # noqa: F401
-#     AcceleratedOptimizationParameters,
-# )
-# from .accelerated_optimization_step import (  # noqa: F401
-#     AcceleratedOptimizationStep,
-# )
-# from .tk_accelerated_optimization import (  # noqa: F401
-#     TkAcceleratedOptimization,
-# )
-
 from .thermochemistry_step import ThermochemistryStep  # noqa: F401
 from .thermochemistry import Thermochemistry  # noqa: F401
 from .thermochemistry_parameters import ThermochemistryParameters  # noqa: F401