Releases: molssi-seamm/psi4_step
Releases · molssi-seamm/psi4_step
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
Improved handling of results.
Results now depend on the method as well as the calculation, and array results can be stored to variables (not tables, though). Made the multipoles arrays rather than large numbers of individual elements.
Fixed some small bugs.
Merge pull request #5 from molssi-seamm/bugfix Fixed small bugs.