Releases: molssi-seamm/seamm
Releases · molssi-seamm/seamm
Moving user preferences to ~/.seamm.d
- To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc
Corrected issue with citations in development versions
- 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
- 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
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
- 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
- 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
- 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
- Fixed a crash that occurred the very first time submitting to the Dashboard.
Technical release due to change in dependencies.
Merge pull request #152 from molssi-seamm/dev Updating for changes in configparser.
Extending and cleaning up handling of configurations
- 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.