* 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.
2024.3.17
* Updated the installer to use the new version of the SEAMM installer. * Finalizes installing either with Conda or Docker
2024.3.4
* Added short names for the methods (Hamiltonians) and DFT functionals. * Catch errors in Psi4 calculating properties for e.g. CISD(T) method