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Releases: molssi-seamm/seamm_util

Updated for changes in Zenodo

11 Nov 22:22
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  • Zenodo updated and made small changes to their API, which required changes in SEAMM.
  • Consolidated all private information about the user and their keys for Zenodo in ~/.seammrc

Added more unit conversions to support thermochemistry

05 Jun 01:49
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Adding units to support Buckingham potentials

06 Apr 15:01
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Merge pull request #50 from molssi-seamm/dev

Adding units to support Buckingham potentials

Add Compact JSON Encoder

28 Feb 20:57
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Added a Compact JSON Encoder to make schema-like JSON more human-readable

More conversions involving substance (mol) to number

04 Nov 01:24
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  • Added energy/mol/Å^2 --> energy/Å^2 for force constants
  • Added energy/mol/Å^3 --> energy/Å^3 for stress/pressure/elastic constants

Improvements to unit handling.

19 Oct 16:12
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Merge pull request #46 from molssi-seamm/dev

Added default units for elementary charge (e).

Improved handling of grids of plots

24 Jul 23:47
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Gave control over spacing between plots in grids.

Added elemental data

02 Mar 15:51
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Added elemental densities and electron configuration to support DFTB+ and use of Vegard's law or similar approximate methods for cell volume.

Loosened need for Zenodo log-in

06 Jan 19:57
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Only needed is uploading flowcharts.

Control over which database to use.

25 Oct 12:46
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Added a --database flag to give which database to use. Defaults to ./seamm.db. Also added a --read-only flag.