molssi-seamm/loop_step

A SEAMM plug-in which provides loops in flowcharts.

loop_step's Issues

Initial Update

The bot created this issue to inform you that pyup.io has been set up on this repo.
Once you have closed it, the bot will open pull requests for updates as soon as they are available.

Implement a "For" loop

• Loop Step version: 0.01
• Python version: 3.7
• Operating System: MacOS

Description

Implement a straightforward loop similar to a FORTRAN do-loop, of C for-loop, with an initialization, test and increment, i.e. for i=5; i<10; ++i or do i=5,10,1

Crash in description of loop steps

• Loop Step version:
• Python version: 3.7
• Operating System: MacOS

Description

Running a simple flowchart -- attached below -- and the step crashed with an error.

What I Did

Traceback (most recent call last):
  File "/Users/psaxe/anaconda3/envs/seamm-dev/bin/run_flowchart", line 11, in <module>
    load_entry_point('seamm==0.2.0', 'console_scripts', 'run_flowchart')()
  File "/Users/psaxe/anaconda3/envs/seamm-dev/lib/python3.7/site-packages/seamm-0.2.0-py3.7.egg/seamm/run_flowchart.py", line 130, in run
    exec.run(root=wdir)
  File "/Users/psaxe/anaconda3/envs/seamm-dev/lib/python3.7/site-packages/seamm-0.2.0-py3.7.egg/seamm/exec_flowchart.py", line 58, in run
    next_node = next_node.describe()
  File "/Users/psaxe/anaconda3/envs/seamm-dev/lib/python3.7/site-packages/loop_step-0.3.0+0.g9dc96d1.dirty-py3.7.egg/loop_step/loop.py", line 67, in describe
    text = self.description(P)
  File "/Users/psaxe/anaconda3/envs/seamm-dev/lib/python3.7/site-packages/loop_step-0.3.0+0.g9dc96d1.dirty-py3.7.egg/loop_step/loop.py", line 53, in description
    next_node += next_node.describe(indent)
TypeError: unsupported operand type(s) for +=: 'FromSMILES' and 'MOPAC'

Flowchart (remove .txt extension) new_hc_mopac.flow.txt

Data file used by the flowchart (again remove .txt extension): hydrocarbons.csv-.txt

Skip rows meeting given criteria

• Loop Step version: 2021.6.3
• Python version: 3.9
• Operating System: MacOS

Description

It would be very useful, particularly when iterating over rows of a table, to skip rows that meet given criteria. This would allow e.g. only calculating new rows.