Enhancement when storing results in tables.

• When storing e.g. diffusivity results in a table, the diffusion constants are keyed by the SMILES of the component. If it is a pure fluid with only one component, this enhancement allows using a column name with the SMILES key, which is useful if running a number of different fluids. Otherwise each has unique columns including the SMILES in the column name.

Error naming systems and configurations

• Fixed a bug that occurred trying to set the name of a system or configuration to early, when it had atoms, causing errors.

Bugfix: Creating a new configuration ignored discard structure

• Fixed the code to create new structures, which did not correctly handle the standard "Discard the structure" option.
• Improved the output when discarding the structure.

Changed structure option to "Discard the structure"

• Changed the standard option to "Discard the structure" to indicate that the structure should not be saved in the database.

Added isomeric SMILES to names and ability to discard structures

Added ability to ignore or discard a structure from e.g. optimization
Added isomeric SMILES to the possible names for systems and configurations

Bugfix: Incorrect handling of JSON properties

• Any properties that were not a scalar had an issue when being transformed to and from JSON. This is now fixed.
• Truncated values with known units reasonablt so that they are more readable in tables. For example, 1.23400000001 kJ/mol is now 1.234 kJ/mol.

Chemical formulas option for system names, cleaner tables.

• Added chemical formula to possible names for systems and configurations.
• Truncated results put in tables, based on units, to make more readable.

Bugfix: removed debug printing in the flowchart

• Removed debug printing that was accidentally left in the flowchart code.

Enhancement: subflowcharts and menus handling flowcharts

• Added a subflowchart step to allow calling another flowchart from within a flowchart.
• Added copy/cut/paste for flowcharts in the menus and shortcuts
• Enhanced the menus and bindings for operations on flowcharts so that they act on the currently active flowchart or subflowchart.

Improvements in opening flowcharts

• Removed directories and files not ending in ".flow" from the list of flowcharts that can be opened.
• When getting a flowchart from a previous job, the list of jobs is reversed so the most recent is at the top.
• Enhanced the handling of parameters to support e.g. lists of values with the normal units attached. Used in e.g. thermochemistry to allow lists of temperatures and pressures with associated units.