molssi-seamm / seamm

The core of the SEAMM environment and graphical interface.

https://molssi-seamm.github.io

GNU Lesser General Public License v3.0

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Closed paulsaxe closed 1 year ago

paulsaxe commented 1 year ago

Improved handling of structures
Added ability to run simulations engine in a given directory, typically the step directory. This allows users to see the outputs during the simulation rather than having to wait until the end.
Added support allowing a flowchart to be run as a sub-flowchart.

codecov[bot] commented 1 year ago

Codecov Report

Merging #138 (ce653cb) into main (1657be3) will increase coverage by 0.48%. The diff coverage is 4.61%.

Additional details and impacted files