Discussions

• 2 You must be logged in to vote

  💬

  QuAcc Workflow Engine Compatibility Inquiry

  arthursw started Feb 3, 2026 in General

  

  

  

  

  5
• 1 You must be logged in to vote

  💬

  Implementing EPW file management (renaming/moving)

  hironori-kondo started Jan 1, 2025 in General

  

  

  

  

  16
• 1 You must be logged in to vote

  💬

  Benefit of grid parallelization and workflow engines

  hironori-kondo started Nov 28, 2024 in General · Closed

  

  

  2
• 1 You must be logged in to vote

  💬

  Unifying parallel information for both codes and workflow engines

  tomdemeyere started Mar 14, 2024 in General

  

  

  

  

  14
• 1 You must be logged in to vote

  💬

  failure in writing quacc data to database using slurm job

  yw-fang started Oct 20, 2024 in General · Closed

  

  

  3
• 1 You must be logged in to vote

  💬

  manage multiple settings

  yw-fang started Oct 19, 2024 in General · Closed

  

  

  2
• 1 You must be logged in to vote

  💬

  handle with numerous CIF files

  yw-fang started Oct 8, 2024 in General

  

  

  6
• 2 You must be logged in to vote

  💬

  how to set a dojo pseudopotentials for espresso?

  yw-fang started Oct 7, 2024 in General

  

  

  7
• 1 You must be logged in to vote

  💬

  Best way to use quacc with a custom class containing an ASE calculator

  exenGT started Aug 12, 2024 in General

  

  

  3
• 1 You must be logged in to vote

  💬

  Buggy(?) prefix handling in Espresso module

  hironori-kondo started Jul 27, 2024 in General · Closed

  

  

  

  

  6
• 1 You must be logged in to vote

  💬

  Recovering prev_outdir from within a flow

  hironori-kondo started Jul 27, 2024 in General · Closed

  

  

  

  

  9
• 1 You must be logged in to vote

  💬

  Question about Espresso write_input() implementation

  hironori-kondo started Jul 15, 2024 in General · Closed

  

  

  

  

  4
• 1 You must be logged in to vote

  💬

  VASP 5.4 compatibility?

  wladerer started Jun 17, 2024 in General · Closed

  

  

  6
• 2 You must be logged in to vote

  💬

  Having trouble with changing RESULTS_DIR for each job

  honghuikim started May 14, 2024 in General · Closed

  

  

  5
• 2 You must be logged in to vote

  💬

  Does qmof_relax_job support copy_files keyword?

  honghuikim started May 11, 2024 in General · Closed

  

  

  5
• 1 You must be logged in to vote

  💬

  psij and Covalent job submission

  Andrew-S-Rosen started Mar 5, 2024 in General · Closed

  

  

  19
• 1 You must be logged in to vote

  💬

  Jobs vs. Flows: Packing cheap (e.g. post-processing) tasks at the end of a @job

  Andrew-S-Rosen started Feb 28, 2024 in General · Closed

  

  

  1
• 2 You must be logged in to vote

  💬

  Modify ASE NEB to make it parallel via workflow engines

  tomdemeyere started Jan 19, 2024 in General

  

  

  8
• 2 You must be logged in to vote

  💬

  How to properly handle (multiple) restarts?

  tomdemeyere started Jan 22, 2024 in General

  

  

  9
• 2 You must be logged in to vote

  💬

  ASE optimizer's "patching"

  enhancement New feature or request

  tomdemeyere started Jan 16, 2024 in General

  

  

  1
• 2 You must be logged in to vote

  💬

  Structure of the Espresso recipes

  Andrew-S-Rosen started Dec 27, 2023 in General · Closed

  

  

  9
• 1 You must be logged in to vote

  💬

  Trying to use VASP recipe for the first time

  JohnFengg started Oct 9, 2023 in General · Closed

  

  

  22
• 2 You must be logged in to vote

  💬

  guidance on running vasp jobs via Kubernetes

  enhancement New feature or request

  jkitchin started Sep 6, 2023 in General

  

  

  4
• 1 You must be logged in to vote

  💬

  Consider replacing slab generation functions with those from surfaxe

  enhancement New feature or request

  Andrew-S-Rosen started Sep 8, 2023 in General · Closed

  

  

  0
• 2 You must be logged in to vote

  💬

  Adding name to a job inside flow

  kumaranu started Jun 22, 2023 in General · Closed

  

  

  3