Enhanced results and fixed problem with psi4.ini

• Added to the results by using cclib to parse the output.
• If ~/SEAMM/psi4.ini did not exist the version that was automatically created was not complete, causing calculations to fail.

Added auxiliary codes that help Psi4

• Psi4 uses codes like DFTD4 and DFTD4 for parts of e.g. dispersion calculations. This release adds them to the Conda install SEAMM uses for Psi4.

Bugfix: incorrect name for gradients

• There was a typo in the name for the gradients, such that they could not be output to Results.json.
• The units for the energy and gradients in Results.json were incorrect.

Internal fix for creating Docker image.

Merge pull request #31 from molssi-seamm/dev

Internal fix for creating Docker image.

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.

Updated the installer to support Conda and Docker

• Updated the installer to use the new version of the SEAMM installer.
• Finalizes installing either with Conda or Docker

Allowing short names for method and DFT functionals

• Added short names for the methods (Hamiltonians) and DFT functionals.
• Catching errors in Psi4 calculating properties for e.g. CISD(T) method

Full support of Docker.

Fixed issues with running on Mac arm64 machines, since Psi4 is not available via Conda for linux/arm64.

Changes to allow running in containers.

• Moved to the new executor and ensured it still runs directly.
• Fixed bugs in printing the summary output.

Fix for installation of Psi4

• Psi4 is now available on CondaForge, so install from there if requested.
• Psi4 crashes if asked to optimize and atom, so change to doing a single point energy is optimization is requested for and atom.