# \#aiida **URL:** https://aiida.discourse.group/tag/aiida/7.md [Latest](https://aiida.discourse.group/latest.md) · [Categories](https://aiida.discourse.group/categories.md) · [Tags](https://aiida.discourse.group/tags.md) --- ## [Prospective GSoC 2027 Contributor: Introduction and Interest in AiiDA](https://aiida.discourse.group/t/prospective-gsoc-2027-contributor-introduction-and-interest-in-aiida/770)
**Author:** [@vividwhisp](https://aiida.discourse.group/u/vividwhisp)\ **Replies:** 2\ **Last updated:** [September 20, 2026, 6:23pm UTC](https://aiida.discourse.group/t/prospective-gsoc-2027-contributor-introduction-and-interest-in-aiida/770 "2026-09-20T18:23:23Z")
Hello AiiDA community, My name is Vinesh, and I am a developer with a background in Python and AI/ML. I am writing to introduce myself as a prospective contributor for Google Summer of Code 2027 under the NumFOCUS umbre… --- ## [4th bug fixed ! Preserve node annotations from cache](https://aiida.discourse.group/t/4th-bug-fixed-preserve-node-annotations-from-cache/765)
**Author:** [@So-coder-ai](https://aiida.discourse.group/u/So-coder-ai)\ **Replies:** 0\ **Last updated:** [September 5, 2026, 3:10am UTC](https://aiida.discourse.group/t/4th-bug-fixed-preserve-node-annotations-from-cache/765 "2026-09-05T03:10:30Z")
PR : #7609 Fixes #7580 When storing a node from cache, preserve label and description values already set on the new node instead of overwriting them with the cache source’s annotations. Empty labels/descriptions still … --- ## [AiiDA-ABINIT: JTH XML (PAW) pseudo upload fails, PSP8 works](https://aiida.discourse.group/t/aiida-abinit-jth-xml-paw-pseudo-upload-fails-psp8-works/753)
**Author:** [@RRRashmi](https://aiida.discourse.group/u/RRRashmi)\ **Replies:** 3\ **Last updated:** [July 16, 2026, 2:04pm UTC](https://aiida.discourse.group/t/aiida-abinit-jth-xml-paw-pseudo-upload-fails-psp8-works/753 "2026-07-16T14:04:13Z")
Hi, I am encountering a strange issue with AiiDA + ABINIT. Environment AiiDA Core: 2.6.4 aiida-abinit: 0.5.0 (editable local development version) aiida-pseudo: 1.8.0 AbiPy: 0.9.8 (editable local development version) A… --- ## [New Era of AiiDA](https://aiida.discourse.group/t/new-era-of-aiida/720)
**Author:** [@mukul-sharma-tech](https://aiida.discourse.group/u/mukul-sharma-tech)\ **Replies:** 7\ **Last updated:** [March 27, 2026, 4:35pm UTC](https://aiida.discourse.group/t/new-era-of-aiida/720 "2026-03-27T16:35:57Z")
Hi @AiiDA Team I hope you’re doing well. I’m currently preparing my GSoC proposal for the project “Natural Language Interface for AiiDA using Multi-Agent AI”, and I would really appreciate your feedback on the idea and… --- ## [How to modify dumping process?](https://aiida.discourse.group/t/how-to-modify-dumping-process/707)
**Author:** [@djitech13](https://aiida.discourse.group/u/djitech13)\ **Replies:** 1\ **Last updated:** [February 17, 2026, 9:18am UTC](https://aiida.discourse.group/t/how-to-modify-dumping-process/707 "2026-02-17T09:18:39Z")
Hi everyone, Is it possible to customize what gets included in verdi process dump \? In my case (post-wannier / postw90), the dump output doesn’t include, e.g.aiida\_elcond.dat, what I’d like to get for analyzing/plo… --- ## [Error in assigning pseudopotentials to the builder object](https://aiida.discourse.group/t/error-in-assigning-pseudopotentials-to-the-builder-object/681)
**Author:** [@ansonthms](https://aiida.discourse.group/u/ansonthms)\ **Replies:** 6\ **Last updated:** [September 23, 2025, 2:06pm UTC](https://aiida.discourse.group/t/error-in-assigning-pseudopotentials-to-the-builder-object/681 "2025-09-23T14:06:29Z")
Dear all, I am a new user of AiiDA, and was trying the example provided at 1. Quantum ESPRESSO — AiiDA Tutorials documentation My issue is as follows: After initializing the builder, attaching the structure element, a… --- ## [Finding exact command that was executed](https://aiida.discourse.group/t/finding-exact-command-that-was-executed/680)
**Author:** [@Walser52](https://aiida.discourse.group/u/Walser52)\ **Replies:** 4\ **Last updated:** [September 22, 2025, 11:41am UTC](https://aiida.discourse.group/t/finding-exact-command-that-was-executed/680 "2025-09-22T11:41:53Z")
I have a simple code (given below) for the Espresso plugin based on the tutorial. It’s not really working. It’s possible that the command I use on the terminal is slightly different. I tried setting up code with differen… --- ## [Run only one job on local machine](https://aiida.discourse.group/t/run-only-one-job-on-local-machine/459)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 3\ **Last updated:** [September 19, 2025, 12:58pm UTC](https://aiida.discourse.group/t/run-only-one-job-on-local-machine/459 "2025-09-19T12:58:52Z")
Hello everyone, I’ve recently been doing development on my local machine and at some point have several jobs that get launched in parallel from a single workchain instance. It seems someone had a similar question Is the… --- ## [Save information to parent workchain](https://aiida.discourse.group/t/save-information-to-parent-workchain/630)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 4\ **Last updated:** [July 16, 2025, 11:53pm UTC](https://aiida.discourse.group/t/save-information-to-parent-workchain/630 "2025-07-16T23:53:13Z")
Hello everyone, I am continuing my development of the aiida-flux-scheduler, Implementing the Flux scheduler from LLNL, and want to save information for the scheduler to the parent workchain. I am wanting to do this with… --- ## [SQLAlchemy Error After an Abnormal Restart](https://aiida.discourse.group/t/sqlalchemy-error-after-an-abnormal-restart/613)
**Author:** [@YuhaoJiang](https://aiida.discourse.group/u/YuhaoJiang)\ **Replies:** 7\ **Last updated:** [May 15, 2025, 3:53am UTC](https://aiida.discourse.group/t/sqlalchemy-error-after-an-abnormal-restart/613 "2025-05-15T03:53:53Z")
Hi all, After an abnormal computer restart, I found that I cannot properly run any workflows, and the existing node data remains accessible. Submitted workflows have a high probability of getting stuck. I’ve uploaded t… --- ## [Find pseudo family from pseudo](https://aiida.discourse.group/t/find-pseudo-family-from-pseudo/610)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 2\ **Last updated:** [May 8, 2025, 6:08pm UTC](https://aiida.discourse.group/t/find-pseudo-family-from-pseudo/610 "2025-05-08T18:08:40Z")
I am wanting to find what pseudo family a particular pseudo might have come from and I’m guessing the best way to do this would be through using the PK associated with the pseudo unless of course I’m missing where it’s l… --- ## [File configuration on windows11](https://aiida.discourse.group/t/file-configuration-on-windows11/569)
**Author:** [@Joker](https://aiida.discourse.group/u/Joker)\ **Replies:** 1\ **Last updated:** [May 5, 2025, 10:02am UTC](https://aiida.discourse.group/t/file-configuration-on-windows11/569 "2025-05-05T10:02:33Z")
I have downloaded aiida-core in the Python 3.9 virtual environment. However, I can’t use verdi status or verdi profile setup , which means I can’t configure the files. Currently, I’m unable to connect to the RabbitMQ ser… --- ## [Restarting the QE calculations using the retrieved charge density](https://aiida.discourse.group/t/restarting-the-qe-calculations-using-the-retrieved-charge-density/606)
**Author:** [@abmazitov](https://aiida.discourse.group/u/abmazitov)\ **Replies:** 1\ **Last updated:** [April 29, 2025, 8:55am UTC](https://aiida.discourse.group/t/restarting-the-qe-calculations-using-the-retrieved-charge-density/606 "2025-04-29T08:55:15Z")
Dear Users/Developers, I’m trying to find a way to restart the QE calculation using the saved charge densities file. In the parent calculation, it was gzipped and stored by setting the filename in the additional\_retriev… --- ## [Job Arrays / Task Farming](https://aiida.discourse.group/t/job-arrays-task-farming/604)
**Author:** [@Schastef](https://aiida.discourse.group/u/Schastef)\ **Replies:** 1\ **Last updated:** [April 22, 2025, 10:42am UTC](https://aiida.discourse.group/t/job-arrays-task-farming/604 "2025-04-22T10:42:06Z")
Dear Aiida community, I am currently using a QE workchain in Aiida (specifically aiida\_hubbard) that consists of a “bigger” series of calcjobs – namely a cycle of scf-, vc-relax and hp-calculations. I execute these tas… --- ## [Implementing the Flux scheduler from LLNL](https://aiida.discourse.group/t/implementing-the-flux-scheduler-from-llnl/473)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 11\ **Last updated:** [April 16, 2025, 12:45pm UTC](https://aiida.discourse.group/t/implementing-the-flux-scheduler-from-llnl/473 "2025-04-16T12:45:14Z")
Hello everyone, I am looking to possibly start implementing a scheduler plugin for the Flux scheduler that has been developed here at LLNL. This will be very useful as the next generation of super computers at the lab w… --- ## [Aiida to control instruments with SiLA2.0](https://aiida.discourse.group/t/aiida-to-control-instruments-with-sila2-0/590)
**Author:** [@Dirk](https://aiida.discourse.group/u/Dirk)\ **Replies:** 1\ **Last updated:** [April 11, 2025, 4:12pm UTC](https://aiida.discourse.group/t/aiida-to-control-instruments-with-sila2-0/590 "2025-04-11T16:12:45Z")
Hi everyone, I’m researching the suitability of Aiida for instrument control through the SilA2.0 lab protocol. We are considering Aiida as an orchestrator for an autonomous laboratory. I have looked at some other orches… --- ## [Storage corruption when creating new AiiDA instance](https://aiida.discourse.group/t/storage-corruption-when-creating-new-aiida-instance/596)
**Author:** [@gjoalland13](https://aiida.discourse.group/u/gjoalland13)\ **Replies:** 8\ **Last updated:** [April 7, 2025, 7:20am UTC](https://aiida.discourse.group/t/storage-corruption-when-creating-new-aiida-instance/596 "2025-04-07T07:20:48Z")
Hi, While fixing the issue using AiiDaQE in multiple Conda environments, I moved the configuration folder of my environment to a new location and updated the AIIDA\_PATH variable as suggested here. I moved the config dir… --- ## [RabbitMQ - Unable to connect to rabbitmq with URL: \](https://aiida.discourse.group/t/rabbitmq-unable-to-connect-to-rabbitmq-with-url-not-set/598)
**Author:** [@Schastef](https://aiida.discourse.group/u/Schastef)\ **Replies:** 3\ **Last updated:** [April 2, 2025, 1:53pm UTC](https://aiida.discourse.group/t/rabbitmq-unable-to-connect-to-rabbitmq-with-url-not-set/598 "2025-04-02T13:53:02Z")
Hello there, I am currently getting started with Aiida, and set up some profiles on my workstation. Everything worked, I was able to submit some calculations, but at one point, I lost my connection to RabbitMQ: verdi s… --- ## [Usage of AiiDA-QE in multiple conda environments](https://aiida.discourse.group/t/usage-of-aiida-qe-in-multiple-conda-environments/595)
**Author:** [@gjoalland13](https://aiida.discourse.group/u/gjoalland13)\ **Replies:** 4\ **Last updated:** [April 1, 2025, 2:48pm UTC](https://aiida.discourse.group/t/usage-of-aiida-qe-in-multiple-conda-environments/595 "2025-04-01T14:48:06Z")
Hi, I have different projects that involve the usage of AiiDA for which I have created separate Conda environments. I would like to report an issue that I am facing. I submitted a PwWorkchain calculation using the sscha … --- ## [Follow up question on multiple users for same database](https://aiida.discourse.group/t/follow-up-question-on-multiple-users-for-same-database/566)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 1\ **Last updated:** [March 21, 2025, 3:24pm UTC](https://aiida.discourse.group/t/follow-up-question-on-multiple-users-for-same-database/566 "2025-03-21T15:24:10Z")
I wanted to report back about my attempts on getting multiple users on the same database and rabbitmq. I was able to follow what was mentioned in the previous post Multiple users on same RabbitMQ and Postgres database. W… --- ## [Multiple users on same RabbitMQ and Postgres database](https://aiida.discourse.group/t/multiple-users-on-same-rabbitmq-and-postgres-database/536)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 1\ **Last updated:** [February 4, 2025, 10:26pm UTC](https://aiida.discourse.group/t/multiple-users-on-same-rabbitmq-and-postgres-database/536 "2025-02-04T22:26:48Z")
Hello everyone, It’s been a while since I asked this question but I wanted to see how the functionality is currently working if there were to be multiple users that would want to access the same postgres database for Ai… --- ## [NEB implementation in Aiida WOrkgraph for QE](https://aiida.discourse.group/t/neb-implementation-in-aiida-workgraph-for-qe/535)
**Author:** [@Andrea](https://aiida.discourse.group/u/Andrea)\ **Replies:** 3\ **Last updated:** [February 3, 2025, 12:15pm UTC](https://aiida.discourse.group/t/neb-implementation-in-aiida-workgraph-for-qe/535 "2025-02-03T12:15:01Z")
Hi everyone, I have recently started to adopt Aiida in my research and so far i am blasted by its many functionalities. Kudos for the great work! Currently i am using the workgraph logic paired within the Quantum Espr… --- ## [What does "contains" actually mean in the QueryBuilder?](https://aiida.discourse.group/t/what-does-contains-actually-mean-in-the-querybuilder/282)
**Author:** [@edan-bainglass](https://aiida.discourse.group/u/edan-bainglass)\ **Replies:** 4\ **Last updated:** [November 26, 2024, 8:30am UTC](https://aiida.discourse.group/t/what-does-contains-actually-mean-in-the-querybuilder/282 "2024-11-26T08:30:42Z")
I’m trying to get a sense of how the “contains” query works for list/dictionary types. Let’s focus on lists first. Suppose the following: orm.QueryBuilder().append( orm.StructureData, filters={ "attribut… --- ## [How to configure computer with two ProxyJump](https://aiida.discourse.group/t/how-to-configure-computer-with-two-proxyjump/480)
**Author:** [@dou](https://aiida.discourse.group/u/dou)\ **Replies:** 1\ **Last updated:** [October 23, 2024, 5:36am UTC](https://aiida.discourse.group/t/how-to-configure-computer-with-two-proxyjump/480 "2024-10-23T05:36:30Z")
I need access a computer which needs two ProxyJump. mycomputer -\>A-\>B-\>C. I can directly ssh to A and need one ProxyJump to B and another ProxyJump to C. I have set all computers for A, B and C with aiida and ProxyJump… --- ## [Handling SLURM Job Failures in AiiDA: Detection and Automatic Restart of Stalled Calculations](https://aiida.discourse.group/t/handling-slurm-job-failures-in-aiida-detection-and-automatic-restart-of-stalled-calculations/449)
**Author:** [@AndresOrtegaGuerrero](https://aiida.discourse.group/u/AndresOrtegaGuerrero)\ **Replies:** 2\ **Last updated:** [August 9, 2024, 10:01pm UTC](https://aiida.discourse.group/t/handling-slurm-job-failures-in-aiida-detection-and-automatic-restart-of-stalled-calculations/449 "2024-08-09T22:01:00Z")
Dear Developers, I have a question or more like a doubt regarding a problem I have, Problem: When submitting a calculation in AiiDA, the node is marked as RUNNING. However, due to issues such as failures in the computi… --- ## [Issue with work flow Pwbandsworkchain](https://aiida.discourse.group/t/issue-with-work-flow-pwbandsworkchain/442)
**Author:** [@bruenningm](https://aiida.discourse.group/u/bruenningm)\ **Replies:** 1\ **Last updated:** [July 24, 2024, 8:14pm UTC](https://aiida.discourse.group/t/issue-with-work-flow-pwbandsworkchain/442 "2024-07-24T20:14:00Z")
I am able to complete the workflow however when I try to create the band structure pdf based on the structure data in Pwbandsworkchain node it says there is no structure data to plot. When I examine the report of the cal… --- ## [AiiDA v2.5 released](https://aiida.discourse.group/t/aiida-v2-5-released/208)
**Author:** [@sphuber](https://aiida.discourse.group/u/sphuber)\ **Replies:** 0\ **Last updated:** [December 20, 2023, 9:12pm UTC](https://aiida.discourse.group/t/aiida-v2-5-released/208 "2023-12-20T21:12:16Z")
We just released the latest version of AiiDA. This minor release comes with a number of features that are focused on user friendliness of the CLI and the API. The changelog contains a list of all changes including a nice… --- ## [AiiDA is not running vasp calculations in the database folder](https://aiida.discourse.group/t/aiida-is-not-running-vasp-calculations-in-the-database-folder/417)
**Author:** [@GAUTAM\_SHARMA](https://aiida.discourse.group/u/GAUTAM_SHARMA)\ **Replies:** 2\ **Last updated:** [June 18, 2024, 5:09pm UTC](https://aiida.discourse.group/t/aiida-is-not-running-vasp-calculations-in-the-database-folder/417 "2024-06-18T17:09:55Z")
Dear Users/Developers, I have installed AiiDA and created the profile, setup the computer and pre-installed vasp code. For this, I used vasp and slurm installed locally on my workstation; vasp and slurm works fine indiv… --- ## [Computer setup and configuration failure: unknown host](https://aiida.discourse.group/t/computer-setup-and-configuration-failure-unknown-host/399)
**Author:** [@vdemestral](https://aiida.discourse.group/u/vdemestral)\ **Replies:** 1\ **Last updated:** [May 28, 2024, 10:01am UTC](https://aiida.discourse.group/t/computer-setup-and-configuration-failure-unknown-host/399 "2024-05-28T10:01:50Z")
I would like to setup and configure a new remote computer (ssh-connection), but verdi computer test computer\_host\_name does not succeed. It seems that new computer host is not recognized. Details: I am using tcsh on Alm… --- ## [Processing calcjob outputs in BaseRestartWorkChain](https://aiida.discourse.group/t/processing-calcjob-outputs-in-baserestartworkchain/391)
**Author:** [@cote3804](https://aiida.discourse.group/u/cote3804)\ **Replies:** 6\ **Last updated:** [May 24, 2024, 3:57pm UTC](https://aiida.discourse.group/t/processing-calcjob-outputs-in-baserestartworkchain/391 "2024-05-24T15:57:00Z")
Hi all, I’ve started converting my workchains to BaseRestartWorkChains and I’m generally confused about how to grab the outputs from the calcjobs I define in the \_process\_class. I’m currently using the orca plugin in a… [Next page](https://aiida.discourse.group/tag/aiida/7.md?match_all_tags=true&page=1&tags%5B%5D=aiida)