Psi4-step

Latest version: v2024.12.7

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2024.12.7

* The molsystem was updated to improve the handling of properties. This required
changes in this module to match the new molsystem.

2024.10.15 -- 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.

2024.10.5

* Improved GUI for thermochemistry so that it automatically recognizes whether it is
after e.g. an optimization and configures appropriately.
* Fixed and issue with transferring the multipole moments to the JSON file

2024.7.30

* 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.

2024.5.23.3

* 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.

2024.5.23.2

* 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.

2024.5.23.1 -- Internal fix for creating Docker image.

2024.5.23

* Added 'energy' and 'gradients' to optional results to support e.g. Energy Scan
* Fixed crashing bug in description of the Energy substep.

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