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Releases: molssi-seamm/psi4_step

Minor update due to changes in molsystem

07 Dec 15:43
9514e0b
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  • The molsystem was updated to improve the handling of properties. This required changes in this module to match the new molsystem.

Bugfix: error if used in a loop and previous directories deleted.

15 Oct 21:05
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  • 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

05 Oct 13:37
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  • 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

30 Jul 15:24
248a997
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  • 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

23 May 23:01
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  • 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

23 May 18:22
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  • 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.

23 May 15:07
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Merge pull request #31 from molssi-seamm/dev

Internal fix for creating Docker image.

Added standard energy and gradients to results

23 May 14:30
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  • 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

17 Mar 21:19
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  • 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

04 Mar 18:25
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  • Added short names for the methods (Hamiltonians) and DFT functionals.
  • Catching errors in Psi4 calculating properties for e.g. CISD(T) method