* 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
2024.2.29
* Fixed issues with running amd64 containers on arm64 systems.
2024.1.11 -- Changes to allow running in containers. * Moved to the new executor and ensured it still runs directly. * Fixed bugs in printing the summary output.
2023.8.23
* 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.
2023.8.22
* Added structure to the orbital plots * Fixed a bug if the default number of cores was not 'available'
2023.6.4
* Added thermochemistry substep to compute the vibrational and other corrections for thermochemistry. * Added ability to create .cube files for plotting the density and orbitals.