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Add module purge to auto-generated slurm scripts

Status: Open.

#20 In mala-project/malada;

· timcallow opened on May 16, 2023

Change default output from .xml to .json

enhancementNew feature or requestNew feature or request

not critical

Status: Open.

#18 In mala-project/malada;

· RandomDefaultUser opened on Jan 11, 2022

Implement parallelization info

critical

enhancementNew feature or requestNew feature or request

Status: Open.

#16 In mala-project/malada;

· RandomDefaultUser opened on Sep 6, 2021

Integrate with other workflow?

discussion

questionFurther information is requestedFurther information is requested

Status: Open.

#15 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Add seperate parameter to specify post-processing executable

extension

not critical

Status: Open.

#14 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Implement automatic download of .cif files

critical

extension

Status: Open.

#13 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Implement MD performance check

critical

extension

Status: Open.

#12 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Read number of electrons from pseudopotential file

extension

not critical

Status: Open.

#10 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

FInd a better way for initial convergence guesses

extension

not critical

Status: Open.

#9 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Find a better way for cell transformation matrices

extension

not critical

Status: Open.

#8 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Improve runners

critical

extension

Status: Open.

#7 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021

Fix the entire MD parameter .xml structure

bugSomething isn't workingSomething isn't working

not critical

Status: Open.

#6 In mala-project/malada;

· RandomDefaultUser opened on Aug 16, 2021