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Releases: molssi-seamm/psi4_step

Updated for changes in Psi4

25 Aug 01:49
97a08be
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Also cleaned up release and CI to use shared workflows.

Updating to Python 3.8 and 3.9

14 Oct 01:10
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2021.10.13

Moving up to Python 3.8 and 3.9

Update for internal change in argument parsing.

03 Jun 23:46
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2021.6.3

Updated for the seamm argument parser moving to seamm_util.

Added plug-in specific installer for Psi4

25 May 19:23
51f9590
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Added a plug-in specific installer that installs Psi4, by default in the seamm-psi4 conda environment.

Added to the documentation

11 Feb 22:55
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Streamlined the documentation, adding a description for the plug-in.
Also tidied up the description for PyPI, which is used by the new installer, and added keywords to help with searches.

Updated for compatibility with the new system classes.

04 Feb 16:15
7f3de62
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Merge pull request #9 from molssi-seamm/system2

Updated for compatibility with the new system classes.

Internal: moving to GitHub Actions for CI/CD

05 Dec 16:19
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No change in functionality, but making sure that everything works using GitHub Action for continuous integration (CI) and deployment (CD)

Moving to new command-line argument handling

02 Nov 16:05
a0f533b
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Merge pull request #7 from molssi-seamm/option-handling

Updating for the command-line argument handling

Improved handling of results.

28 Sep 20:06
2666477
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Results now depend on the method as well as the calculation, and array results can be stored to variables (not tables, though). Made the multipoles arrays rather than large numbers of individual elements.

Fixed some small bugs.

01 Aug 18:54
e42a374
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Merge pull request #5 from molssi-seamm/bugfix

Fixed small bugs.