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Releases: molssi-seamm/seamm_util

Added support for URI's for files

27 Jun 13:39
7c29f30
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  • Now recognize URI's in the form local:path/to/file
  • An optional URI handler can be passed in to resolve such URI's.

Bugfix: Handling of duplicates in lists defined in the GUI

05 Jun 18:01
4c20d30
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  • Roundoff in floating point numbers caused some duplicates to be missed. The code now checks for duplicates in a more robust way. This affected lists in the GUI, such as the points in an Energy Scan step.

Added utility for handling list definitions

30 Apr 21:51
88a06b2
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  • Add list_definition.py with parse_list()
  • Updated makefile for doctests.

Removed debug printing left accidentally

26 Apr 14:57
2e2e00d
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Merge pull request #55 from molssi-seamm/dev

Removed debug printing.

Moving user preferences to ~/.seamm.d

22 Apr 19:55
c73e908
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  • To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc
  • Moved seamm.ini from ~/SEAMM to ~/seamm.d since it only contains personal preferences.

Internal update

12 Nov 16:32
854ff9a
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  • Versioneer needed to be updated to account for changes in configparser.

Updated for changes in Zenodo

11 Nov 22:22
1f09775
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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
ae7ce32
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Adding units to support Buckingham potentials

06 Apr 15:01
f755a7f
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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
982c075
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Added a Compact JSON Encoder to make schema-like JSON more human-readable