molssi-seamm/table_step: Improved handling of index column
- Paul Saxe
- seamm
- pyup.io bot
- Eliseo Marin-Rimoldi
Publication date
December 2021
DOIAbstract
Improved the handling of the index column Added Save as Added Excel and JSON formats
Improved the handling of the index column Added Save as Added Excel and JSON formats
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Properly restart the services when packages they depend on change, and also update the database sche...
Also added support for getting the final velocities and reusing them in subsequent steps
Improved the handling of the index column Added Save as Added Excel and JSON formats
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
Added the ability to write structures, and improved the options for handling of the system & configu...
This PR improves some UI features of the SEAMM dashboard Adds visualization of unit cell for molecu...
Fixed issue with '-' and '_' in parameter/variable names Revamped documentation to the new MolSSI st...
Switched to write-ahead mode and tweaked memory settings. This gives a large performance improvement...
Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are no...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Added reading & writing properties, better handling of multiple structures, and ability to directly ...
Properly restart the services when packages they depend on change, and also update the database sche...
Functionally identical to previous release; however, there was an issue creating the documentation w...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Properly restart the services when packages they depend on change, and also update the database sche...
Also added support for getting the final velocities and reusing them in subsequent steps
Improved the handling of the index column Added Save as Added Excel and JSON formats
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
Added the ability to write structures, and improved the options for handling of the system & configu...
This PR improves some UI features of the SEAMM dashboard Adds visualization of unit cell for molecu...
Fixed issue with '-' and '_' in parameter/variable names Revamped documentation to the new MolSSI st...
Switched to write-ahead mode and tweaked memory settings. This gives a large performance improvement...
Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are no...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Added reading & writing properties, better handling of multiple structures, and ability to directly ...
Properly restart the services when packages they depend on change, and also update the database sche...
Functionally identical to previous release; however, there was an issue creating the documentation w...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Properly restart the services when packages they depend on change, and also update the database sche...
Also added support for getting the final velocities and reusing them in subsequent steps
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