Release of version 1.1 - Githubissues

AdhTri001 commented 8 months ago

Issues to be fixed

Clone workflow

Clone workflow option earlier would return an error, which has been fixed.

Missing init.py Files

A few folders which contained essential functions for post processing were missing __init__.py files

These files are necessary for python to build the directories as a module, hence was causing issues with the post processing

Such file was added in missing places.

Windows Portability (Postponed to 1.2)

Litesoph can now be installed and used on windows using wsl for submitting commands locally.

Average spectrum (Octopus)

Average Spectrum utility would return an error about a missing argument self.restart

We added a line that self.restart=False in the update parameter function

Reason: The two options are to either pass the parameter as True/False or to remove it completely,

The said parameter was being inherited to from a class above we set it to False because no restart information is needed in the plot post processing

Kohn-Sham Decomposition (Octopus)

Kohn-sham Decomposition is a prebuilt function in GPAW and works perfectly fine in the same engine.

For octopus, there was an issue with Tkinter , Tkinter was looking for a string input while the code was passing "empty" causing an error

We added a line to pass an empty string in the input

The code was well written but was causing an error when the passed inputs were 1 and 1.

For such input, a test condition was added to pad the generated matrix for contour plot.

The condition picks the maximum of the input and 2 and then generates necessary padding for

MO tracking octopus

Proceed button grey-out when job is running

Box Dimensions (Octopus)

Box Dimensions input was not being captured from gui, when shape is parallelopiped.

Queue remote submit

Hold user to same job until the job is completed on the remote

[FIX] Task mode

Documentation

svaradh commented 8 months ago

Cloning should bring flowchart pointer to beginning of compound blocks to be executed in new workflow.
Windows portability to ensure through back-end options, preferably through wsl.
Redundant variables (like self.restart) should not be "inherited" by methods that do not require the context.
Tkinter issue with Output=None should be implemented through an if condition.

sneaky0potato commented 8 months ago

Gpaw point_group condition to be explored later (And why was it True as Default)

sneaky0potato / litesoph_iiserb

Release of version 1.1 #8