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Releases: molssi-seamm/read_structure_step

Support for charge and spin multiplicity

25 Oct 13:33
bd9b464
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Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT= keywords.

Added Write Structure Step

13 Sep 22:47
98fe1d5
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Added the ability to write structures, and improved the options for handling of the system & configuration when reading structures.

Streamlined and improved the documentation.

12 Feb 12:01
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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 to be compatible with the new system classes.

04 Feb 21:48
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2021.2.4

Fixed bug left in CI files.

Moved to new system and options handling

05 Dec 21:05
1a0f5b0
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And also new CI/CD using GitHub Actions.

Removed leftover debugging print.

01 Aug 19:22
042e90e
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Merge pull request #19 from molssi-seamm/bugfix

Removed leftover debug print statement.

Added plotting capabilities.

15 Apr 19:55
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Consolidating a number of changes, but the noticeable user visible change is the addition of Plotly plots, which are currently used in LAMMPS.

Fixed formatting and bugs with location of MOPAC

23 Nov 10:31
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0.71

Bug in finding MOPAC exec

Initial, working version.

22 Nov 00:31
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0.7

First draft of mopac files