- 2024.12.7 -- Minor update due to changes in molsystem
- The molsystem was updated to improve the handling of properties. This required changes in this module to match the new molsystem.
- 2024.10.15 -- 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.
- 2024.10.5 -- 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
- 2024.7.30 -- 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.
- 2024.5.23.3 -- 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.
- 2024.5.23.2 -- 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.
2024.5.23.1 -- Internal fix for creating Docker image.
- 2024.5.23 -- 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.
- 2024.3.17 -- Updated the installer
- Updated the installer to use the new version of the SEAMM installer.
- Finalizes installing either with Conda or Docker
- 2024.3.4 -- Allowing short names for method and DFT functionals
- 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 -- Completed support for containers
- 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 -- Fix for installation of Psi4
- 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 -- Enhancement of orbital plots
- Added structure to the orbital plots
- Fixed a bug if the default number of cores was not 'available'
- 2023.6.4 -- Enhancements
- Added thermochemistry substep to compute the vibrational and other corrections for thermochemistry.
- Added ability to create .cube files for plotting the density and orbitals.
- 2023.2.21 -- Added control over SCF convergence
- Able to set convergence criteria.
- Options for damping. level shifting and second-order SCF
- Set default for number of steps for optimization to 6*nAtoms to make it more explicit.
- 2023.2.17 -- Checking more thoroughly for errors in Psi4
- Check and throw errors for various issues when running Psi4, including whenever it does not complete successfully according to the output.
- 2023.2.16.1 -- OptKing will not die!!!
- Yet another part needed to be removed.
- 2023.2.16 -- Thoroughly removing calls to OptKing
- OptKing is causing compatibility issues, and is not currently being used in the Python, so am temporarily removing it.
- Corrected bugs, including if no dispersion term requested
- Added preliminary version of accelerated optimization using MOPAC for Hessians, etc. May not fully work at the moment.
- Updated documentation theme and structure to match new style.
2022.11.18 -- Added total charge and multiplicity to Psi4 input
- Updated the README file to give a better description.
- Updated the short description in setup.py to work with the new installer.
- Added keywords for better searchability.
- Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.
- Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.
- Updated to be compatible with the new command-line argument handling.
- Improved handling of results
- Selection depends on both calculation and method.
- Arrays can be stored in variables (but not tables!).
- Multipoles gathered as arrays rather than a large number of scalars.
- Fixed minor bugs.
- Added control options for number of threads and amount of memory to use.
- First pass at specifying number of threads and amount of memory.
- Added substep for optimization.
- First release on PyPI of initial working version.