Bugfix: error in selection of table rows

• In a loop "For rows in table" a crietrion on the value of a row might cause an error due to mismatch of the types. This is now corrected.

Removed automatic output of structures.

• While often convenient, writing out the structure at the end of the loop was not a reasonable default. If you want the structure, add a write_structure step in the loop.

Enhancement: loop control

• Added methods in the loop_step module to break from a loop, break_loop(), continue a loop, continue_loop(), and totally skip an iteration, removing any files associated with it, skip_iteration.

Bugfix: incorrectly wrapping text description of substeps

• When printing the description of the substeps in the loop, the code incorrectly wrapped the text, which caused issues with e.g. tables.

Enhancement to 'For' loops

• For integer loops, ensure that the loop variable is an integer and make the directory name be value of the loop variable to make it easier to find the iteration of interest.

Bugfix: Error selecting systems by name

• There was a bug selecting system by name in the For Systems in Database branch.

Improved handling for For Systems in Database

Added ability to get all configurations for each system, as well as using matching or regexps for the names of configurations to select.

Further improving naming of loop subdirectories

• For loops now use the value of loop index as the subdirectory
• Improved handling of lists for ForEach loops so blank-delimited lists work properly. Quotes can be used for values with embedded blanks, much like the Linux commandline.

Improved naming of loop subdirectories

• The subdirectories now start at 1, not 0, to make counting more normal
• When looping over systems, now have the option to name the directories after the system or configuration name, not the iteration number.

Bugfix: Crash in "For" loops

• For loops could crash writing to write final_structure.mmcif before the directory had been made.