Add the force constants as a property.

• Add the force constants as a property of the configuration when running thermodynamics, IR, or force constants calculations.

Bugfix: error if used in a loop and previous directories deleted.

• The code crashed if called with a loop in the flowchart, and the last directory of a previous loop iteration was deleted before running the next iteration.

Bugfix for PM7-TS and optimization, GUI clean up for CI calculations.

• Calculations using PM7-TS do not write information to the AUX file, so added code to get the energy from the output file.
• For optimizations, the option for the frequency of calculating the force constants and the maximum radius of convergence were missing from the GUI for the EF method. The frequency also was not being correctly handled in the input to MOPAC.
• The GUI for using CI calculations was cleaned up.

Added CI calculations and better handling of transition states

• Added ability to do the various types of CI calculations that MOPAC supports.
• Improved the handling of TS calculations and added NLLSQ and SIGMA methods in the optimization step.
• Added option to correctly handle transition states in the thermodynamics step and improved the output to include the imaginary and low-lying frequencies.

Bugfix in bond analysis for atoms and mopac.ini

• Fixed a bug in the bond analysis that caused the code to crash for calculations on atoms.
• Fixed a bug in the mopac.ini file created if it did not exists that caused the code to crash when the calculation was run.

Internal release to fix problem in release mechanism

Merge pull request #133 from molssi-seamm/dev

Internal update of GitHub workflow

Internal release to fix problem in release mechanism

Merge pull request #132 from molssi-seamm/dev

Correcting error in Release workflow.

Added output of energy & gradients to JSON

• To support the Energy Scan step.

Updated installation

• Updated the installation to reflect the new way to install SEAMM plug-ins to support both Conda and Docker

Use explicit, matched version of seamm-mopac container

1. Migrating to using the explicit version of the seamm-mopac container that is matched to the plug-in.
2. Removed the ENTRYPOINT command from the Docker image and rely on just the COMMAND for the default.
3. Updated the README to reflect using the explicit version of the Docker image.