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Releases: molssi-seamm/seamm

Moving user preferences to ~/.seamm.d

22 Apr 21:38
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  • To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc

Corrected issue with citations in development versions

02 Jan 16:40
e206f3d
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  • Fixed an issue getting the date of a plug-in for development versions of the plug-in. This did not affect end users, but did cause issues for development.

Enhancements for improved job execution

18 Dec 16:56
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  • Moved execution of flowcharts to seamm-exec to consolidate execution in one
  • Switched the dependency on PMW from CondaForge to PIP since the version on CondaForge is poorly maintained.

Moving ~/.seammrc so can run in containers

12 Dec 21:03
5766b17
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It is not possible to import a file into a container, so needed to move ~/.seammrc into a directory, which can be imported. So moved it to ~/.seamm.d/seammrc The code will automatically move the file to the new location as needed.

Adding boolean options when submitting jobs

15 Nov 21:51
754bfd7
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  • Added boolean control parameters when submitting jobs.
  • Bugfix: The previous change to allow running "flowchart.flow" in the current directory caused a bug in other scenarios.

Allowing running flowchart.flow in current directory

14 Nov 00:47
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  • There was a feature which prevented running a flowchart named "flowchart.flow" in the current directory when running from the commandline.

Updated for changes in Zenodo

11 Nov 22:20
385463c
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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

Bugfix: initialization of Dashboard

08 Nov 01:16
d2ad7b9
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  • Fixed a crash that occurred the very first time submitting to the Dashboard.

Technical release due to change in dependencies.

31 Oct 00:03
074b6cc
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Merge pull request #152 from molssi-seamm/dev

Updating for changes in configparser.

Extending and cleaning up handling of configurations

30 Oct 15:07
e11e98a
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  • Added ability to name systems and configurations with the IUPAC name, InChI, or InChIKey of the configuration.
  • Generally cleaned up and streamlined the code handling new systems and configurations.