Releases: molssi-seamm/psi4_step
Releases · molssi-seamm/psi4_step
Full support of Docker.
Fixed issues with running on Mac arm64 machines, since Psi4 is not available via Conda for linux/arm64.
Changes to allow running in containers.
- Moved to the new executor and ensured it still runs directly.
- Fixed bugs in printing the summary output.
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.
Enhancement of orbital plots
- Added structure to the orbital plots
- Fixed a bug if the default number of cores was not 'available'
Thermochemistry and orbital plotting
- Added a thermochemistry step to calculate the vibrational corrections to the energy, enthalpy, and free energy
- Added plotting to cube files for density and orbitals
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.
More thoroughly check Psi4 for errors when running
Check and throw errors for various issues when running Psi4, including whenever it does not complete successfully according to the output.
Finally -- maybe -- killing OptKing
Merge pull request #18 from molssi-seamm/dev Still trying to kill OptKing!
Completely removing OptKing for time being
OptKing is causing compatibility issues, and is not currently being used in the Python, so am temporarily removing it.
Temporarily removing OptKing dependency
It is not currently used but is causing problems with other dependencies.