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Releases: molssi-seamm/psi4_step

Full support of Docker.

29 Feb 20:09
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Fixed issues with running on Mac arm64 machines, since Psi4 is not available via Conda for linux/arm64.

Changes to allow running in containers.

12 Jan 15:59
f10072e
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  • Moved to the new executor and ensured it still runs directly.
  • Fixed bugs in printing the summary output.

Fix for installation of Psi4

23 Oct 17:13
c4fce67
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  • 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

23 Oct 00:59
e219f86
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  • Added structure to the orbital plots
  • Fixed a bug if the default number of cores was not 'available'

Thermochemistry and orbital plotting

05 Jun 12:55
80c6e4b
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  • 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

22 Feb 00:10
5d645c1
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  • 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

17 Feb 14:26
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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

16 Feb 23:26
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Merge pull request #18 from molssi-seamm/dev

Still trying to kill OptKing!

Completely removing OptKing for time being

16 Feb 22:13
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OptKing is causing compatibility issues, and is not currently being used in the Python, so am temporarily removing it.

Temporarily removing OptKing dependency

15 Feb 18:34
36b4219
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It is not currently used but is causing problems with other dependencies.