Releases: molssi-seamm/psi4_step
Releases · molssi-seamm/psi4_step
Added total charge and multiplicity to input
Merge pull request #13 from molssi-seamm/dev Added total charge and spin multiplicity to the input.
Added property handling
Merge pull request #12 from molssi-seamm/dev Added property handling
Updated for changes in Psi4
Also cleaned up release and CI to use shared workflows.
Updating to Python 3.8 and 3.9
2021.10.13 Moving up to Python 3.8 and 3.9
Update for internal change in argument parsing.
2021.6.3 Updated for the seamm argument parser moving to seamm_util.
Added plug-in specific installer for Psi4
Added a plug-in specific installer that installs Psi4, by default in the seamm-psi4
conda environment.
Added to the documentation
Streamlined the documentation, adding a description for the plug-in.
Also tidied up the description for PyPI, which is used by the new installer, and added keywords to help with searches.
Updated for compatibility with the new system classes.
Merge pull request #9 from molssi-seamm/system2 Updated for compatibility with the new system classes.
Internal: moving to GitHub Actions for CI/CD
No change in functionality, but making sure that everything works using GitHub Action for continuous integration (CI) and deployment (CD)
Moving to new command-line argument handling
Merge pull request #7 from molssi-seamm/option-handling Updating for the command-line argument handling