Releases: molssi-seamm/psi4_step
Releases · molssi-seamm/psi4_step
Minor update due to changes in molsystem
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.
Enhancements and bug fixes for thermochemistry
- 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
Enhanced results and fixed problem with psi4.ini
- 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.
Added auxiliary codes that help Psi4
- 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.
Bugfix: incorrect name for gradients
- 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.
Internal fix for creating Docker image.
Merge pull request #31 from molssi-seamm/dev Internal fix for creating Docker image.
Added standard energy and gradients to results
- Added 'energy' and 'gradients' to optional results to support e.g. Energy Scan
- Fixed crashing bug in description of the Energy substep.
Updated the installer to support Conda and Docker
- Updated the installer to use the new version of the SEAMM installer.
- Finalizes installing either with Conda or Docker
Allowing short names for method and DFT functionals
- Added short names for the methods (Hamiltonians) and DFT functionals.
- Catching errors in Psi4 calculating properties for e.g. CISD(T) method