Discussions

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  failure in writing quacc data to database using slurm job

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

  

  

  3
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  manage multiple settings

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

  

  

  2
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  handle with numerous CIF files

  yw-fang started Oct 8, 2024 in General

  

  

  6
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  how to set a dojo pseudopotentials for espresso?

  yw-fang started Oct 7, 2024 in General

  

  

  7
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  Best way to use quacc with a custom class containing an ASE calculator

  exenGT started Aug 12, 2024 in General

  

  

  3
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  Buggy(?) prefix handling in Espresso module

  hironori-kondo started Jul 27, 2024 in General

  

  

  

  

  6
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  Recovering prev_outdir from within a flow

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

  

  

  

  

  9
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  Question about Espresso write_input() implementation

  hironori-kondo started Jul 15, 2024 in General

  

  

  

  

  4
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  VASP 5.4 compatibility?

  wladerer started Jun 17, 2024 in General · Closed

  

  

  6
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  Having trouble with changing RESULTS_DIR for each job

  honghuikim started May 14, 2024 in General · Closed

  

  

  5
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  Does qmof_relax_job support copy_files keyword?

  honghuikim started May 11, 2024 in General · Closed

  

  

  5
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  Unifying parallel information for both codes and workflow engines

  tomdemeyere started Mar 14, 2024 in General

  

  

  12
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  psij and Covalent job submission

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

  

  

  19
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  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
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  Modify ASE NEB to make it parallel via workflow engines

  tomdemeyere started Jan 19, 2024 in General

  

  

  8
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  How to properly handle (multiple) restarts?

  tomdemeyere started Jan 22, 2024 in General

  

  

  9
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  ASE optimizer's "patching"

  enhancement New feature or request

  tomdemeyere started Jan 16, 2024 in General

  

  

  1
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  Structure of the Espresso recipes

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

  

  

  9
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  Trying to use VASP recipe for the first time

  JohnFengg started Oct 9, 2023 in General · Closed

  

  

  22
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  guidance on running vasp jobs via Kubernetes

  enhancement New feature or request

  jkitchin started Sep 6, 2023 in General

  

  

  4
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  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
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  Adding name to a job inside flow

  kumaranu started Jun 22, 2023 in General · Closed

  

  

  3