# General Usage **URL:** https://aiida.discourse.group/c/general-usage/4.md?page=1 [Latest](https://aiida.discourse.group/latest.md) · [Categories](https://aiida.discourse.group/categories.md) · [Tags](https://aiida.discourse.group/tags.md) **Page:** 2 --- ## [Automatically storing info about Python environment in nodes for calcfunctions](https://aiida.discourse.group/t/automatically-storing-info-about-python-environment-in-nodes-for-calcfunctions/431)
**Author:** [@ahkole](https://aiida.discourse.group/u/ahkole)\ **Replies:** 12\ **Last updated:** [July 9, 2025, 4:25pm UTC](https://aiida.discourse.group/t/automatically-storing-info-about-python-environment-in-nodes-for-calcfunctions/431 "2025-07-09T16:25:23Z")
When I design my calcfunctions I try as much as possible to follow the guidelines in the documentation about reproducibility: Process functions — AiiDA 2.6.1 documentation However, I often do have to have to import some… --- ## [404 Page Not Found: versions.yaml file URL issue](https://aiida.discourse.group/t/404-page-not-found-versions-yaml-file-url-issue/629)
**Author:** [@Narjes](https://aiida.discourse.group/u/Narjes)\ **Replies:** 2\ **Last updated:** [June 30, 2025, 5:30am UTC](https://aiida.discourse.group/t/404-page-not-found-versions-yaml-file-url-issue/629 "2025-06-30T05:30:30Z")
Hi, I’m encountering an issue while running the aiida-pseudo install sssp command. The URL for downloading the versions.yaml file leads to a “Critical: 404 Client Error: NOT FOUND for url …”: https://archive.materialsc… --- ## [Processes get expected due to memory error from plumpy](https://aiida.discourse.group/t/processes-get-expected-due-to-memory-error-from-plumpy/618)
**Author:** [@bastonero](https://aiida.discourse.group/u/bastonero)\ **Replies:** 2\ **Last updated:** [June 17, 2025, 1:42pm UTC](https://aiida.discourse.group/t/processes-get-expected-due-to-memory-error-from-plumpy/618 "2025-06-17T13:42:24Z")
Hello everyone, I am using aiida-core v2.4.0 and plumpy ~0.22. I have a very large database (~5M nodes) with a PostgreSQL backend. I keep getting the following error for some random process: 2025-06-07 14:45:44 \[189791… --- ## [Jobs getting stuck in created](https://aiida.discourse.group/t/jobs-getting-stuck-in-created/617)
**Author:** [@nkeilbart](https://aiida.discourse.group/u/nkeilbart)\ **Replies:** 1\ **Last updated:** [June 12, 2025, 12:50pm UTC](https://aiida.discourse.group/t/jobs-getting-stuck-in-created/617 "2025-06-12T12:50:46Z")
Hello, I have been getting workflows that are getting stuck in the created status for the initial workflow. It seems similar to a question posed by Calculations get stuck in "created" state. Here at LLNL they recently f… --- ## [Problem with verdi archive import](https://aiida.discourse.group/t/problem-with-verdi-archive-import/615)
**Author:** [@simonpintarelli](https://aiida.discourse.group/u/simonpintarelli)\ **Replies:** 1\ **Last updated:** [June 3, 2025, 10:24am UTC](https://aiida.discourse.group/t/problem-with-verdi-archive-import/615 "2025-06-03T10:24:57Z")
Hello, I’ve installed aiida 2.6.4 with rabbitmq, without postgres using Python 3.12 (verdi presto) It first looked like the database got corrupted. The previously successfully import archive couldn’t be browsed anymor… --- ## [QueryBuilder search for multiple with\_incoming](https://aiida.discourse.group/t/querybuilder-search-for-multiple-with-incoming/616)
**Author:** [@simonpintarelli](https://aiida.discourse.group/u/simonpintarelli)\ **Replies:** 2\ **Last updated:** [May 27, 2025, 5:08pm UTC](https://aiida.discourse.group/t/querybuilder-search-for-multiple-with-incoming/616 "2025-05-27T17:08:04Z")
Is it possible to filter for multiple conditions in with\_incoming? For example, I’d like to extend the following query to consider CalcJobNodes that have been produced by a given code using a given structure as input: q… --- ## [Warning about SQL](https://aiida.discourse.group/t/warning-about-sql/593)
**Author:** [@gsavva](https://aiida.discourse.group/u/gsavva)\ **Replies:** 4\ **Last updated:** [May 16, 2025, 9:32am UTC](https://aiida.discourse.group/t/warning-about-sql/593 "2025-05-16T09:32:43Z")
Hi aiida team, after updating aiida-quantumespresso to 4.9.0 and aiida-core to 2.6.3, I’ve been getting the following warnings: /home/anaconda3/envs/aiida/lib/python3.9/site-packages/aiida/storage/psql\_dos/orm/utils.py… --- ## [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… --- ## [Regarding GSoC 2025 result](https://aiida.discourse.group/t/regarding-gsoc-2025-result/611)
**Author:** [@Ayush\_Kumar](https://aiida.discourse.group/u/Ayush_Kumar)\ **Replies:** 2\ **Last updated:** [May 10, 2025, 4:52am UTC](https://aiida.discourse.group/t/regarding-gsoc-2025-result/611 "2025-05-10T04:52:10Z")
Are the GSoC 2025 contributors announced? --- ## [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… --- ## [Unnable to connect to broker issue (Aiida 2.6.1)](https://aiida.discourse.group/t/unnable-to-connect-to-broker-issue-aiida-2-6-1/608)
**Author:** [@jgarridoa](https://aiida.discourse.group/u/jgarridoa)\ **Replies:** 1\ **Last updated:** [May 6, 2025, 8:15pm UTC](https://aiida.discourse.group/t/unnable-to-connect-to-broker-issue-aiida-2-6-1/608 "2025-05-06T20:15:24Z")
Dear everyone I am using Aiida 2.6.1. After a power shortage, my computer turned off. After restarting, I had to turn on again the database and Rabbitmq. This is my verdi status output: (aiida) jgarridoa@fatnode-tacn:~… --- ## [Memory usage FolderData.open](https://aiida.discourse.group/t/memory-usage-folderdata-open/524)
**Author:** [@ahkole](https://aiida.discourse.group/u/ahkole)\ **Replies:** 22\ **Last updated:** [April 30, 2025, 2:04pm UTC](https://aiida.discourse.group/t/memory-usage-folderdata-open/524 "2025-04-30T14:04:06Z")
I am trying to retrieve data from a large file that is stored in the repository. It is a text file and I am trying to read it as follows, with folder.open('name.dat') as fh: data = parse(fh) If I read the file like… --- ## [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… --- ## [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… --- ## [Shared AiiDA environment](https://aiida.discourse.group/t/shared-aiida-environment/602)
**Author:** [@edan-bainglass](https://aiida.discourse.group/u/edan-bainglass)\ **Replies:** 1\ **Last updated:** [April 11, 2025, 3:55pm UTC](https://aiida.discourse.group/t/shared-aiida-environment/602 "2025-04-11T15:55:36Z")
Continuing the discussion from Multiple users on same RabbitMQ and Postgres database: @sphuber I’m trying to set up something similar to what was proposed in the referenced post. I’m doing this by exposing shared servic… --- ## [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… --- ## [Understanding the Proposal Review Process for GSoC in AiiDA](https://aiida.discourse.group/t/understanding-the-proposal-review-process-for-gsoc-in-aiida/599)
**Author:** [@Ayush\_Kumar](https://aiida.discourse.group/u/Ayush_Kumar)\ **Replies:** 0\ **Last updated:** [April 3, 2025, 1:24am UTC](https://aiida.discourse.group/t/understanding-the-proposal-review-process-for-gsoc-in-aiida/599 "2025-04-03T01:24:28Z")
Hey mentors, @jusong.yu, @geiger\_j , @ali-khosravi , I’m Ayush, and I’m currently working on my GSoC proposal. Since this is my first time, I’m still figuring out the process. From what I’ve gathered, some organizations… --- ## [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… --- ## [Disconnection from remote machine, permission denied](https://aiida.discourse.group/t/disconnection-from-remote-machine-permission-denied/583)
**Author:** [@vdemestral](https://aiida.discourse.group/u/vdemestral)\ **Replies:** 2\ **Last updated:** [March 20, 2025, 1:36pm UTC](https://aiida.discourse.group/t/disconnection-from-remote-machine-permission-denied/583 "2025-03-20T13:36:43Z")
Hello, I would like to report an error that started happening when using a new remote machine (alps-daint) Some context information: I have to renew the Alps ssh key every 24h I am able to ssh into Alps in all times … --- ## [Strange behaviour of calcfunctions when many links are generated in outputs](https://aiida.discourse.group/t/strange-behaviour-of-calcfunctions-when-many-links-are-generated-in-outputs/579)
**Author:** [@bastonero](https://aiida.discourse.group/u/bastonero)\ **Replies:** 5\ **Last updated:** [March 14, 2025, 11:26am UTC](https://aiida.discourse.group/t/strange-behaviour-of-calcfunctions-when-many-links-are-generated-in-outputs/579 "2025-03-14T11:26:39Z")
Dear all, I am experiencing a weird behaviour of calcfunction for a method I wrote to extract structures. This method can generate ~10^3 – 10^4 output nodes, and in the provenance graph something very strange happens: .… --- ## [Accessing clusters with 2-factor authentication (Sigma2) using AiiDA](https://aiida.discourse.group/t/accessing-clusters-with-2-factor-authentication-sigma2-using-aiida/538)
**Author:** [@adamg](https://aiida.discourse.group/u/adamg)\ **Replies:** 7\ **Last updated:** [March 13, 2025, 8:01pm UTC](https://aiida.discourse.group/t/accessing-clusters-with-2-factor-authentication-sigma2-using-aiida/538 "2025-03-13T20:01:00Z")
Hello. I have been using AiiDA very extensively in my PhD project to run DFT and MD simulations on the Norwegian HPC clusters (Sigma2) for more than two years now. Basically all my simulations and steps in setting them u… --- ## [Slurm lost many jobs, can AiiDA deal with that?](https://aiida.discourse.group/t/slurm-lost-many-jobs-can-aiida-deal-with-that/560)
**Author:** [@pie](https://aiida.discourse.group/u/pie)\ **Replies:** 4\ **Last updated:** [February 27, 2025, 6:35am UTC](https://aiida.discourse.group/t/slurm-lost-many-jobs-can-aiida-deal-with-that/560 "2025-02-27T06:35:59Z")
Dear All, while running AiiDA on a slurm based cluster, the HPC system had quite a few issues and many jobs went lost, i.e. something like scontrol show jobid 123455 returns slurm\_load\_jobs error: Invalid job id speci… --- ## [The xml output file has an unsupported format](https://aiida.discourse.group/t/the-xml-output-file-has-an-unsupported-format/557)
**Author:** [@vdemestral](https://aiida.discourse.group/u/vdemestral)\ **Replies:** 9\ **Last updated:** [February 24, 2025, 3:15pm UTC](https://aiida.discourse.group/t/the-xml-output-file-has-an-unsupported-format/557 "2025-02-24T15:15:22Z")
Hello, I configured a new remote host and a new code. The computer test was successful and the code (pw.x) runs well on the remote machine. I am also able to retrieve quantum espresso output files with the command verdi… --- ## [Interested in Training an LLM to generate NLP queries](https://aiida.discourse.group/t/interested-in-training-an-llm-to-generate-nlp-queries/556)
**Author:** [@Niharika\_Gupta](https://aiida.discourse.group/u/Niharika_Gupta)\ **Replies:** 1\ **Last updated:** [February 15, 2025, 9:47pm UTC](https://aiida.discourse.group/t/interested-in-training-an-llm-to-generate-nlp-queries/556 "2025-02-15T21:47:35Z")
Hello! I am Niharika Gupta, a second -year Computer Science engineering student at the Shri Sant Gajanan Maharaj College of Engineering. I am deeply interested in the project “Training an LLM to generate NLP queries” a… --- ## [Excited to Contribute to AiiDA in GSoC 2025!](https://aiida.discourse.group/t/excited-to-contribute-to-aiida-in-gsoc-2025/553)
**Author:** [@Ayush\_Kumar](https://aiida.discourse.group/u/Ayush_Kumar)\ **Replies:** 1\ **Last updated:** [February 13, 2025, 2:05pm UTC](https://aiida.discourse.group/t/excited-to-contribute-to-aiida-in-gsoc-2025/553 "2025-02-13T14:05:01Z")
Hello everyone, I’m Ayush, a second-year undergraduate student at IIIT Sonepat. I’m thrilled to contribute to AiiDA Core and actively participate in GSoC 2025. Recently, I had the exciting opportunity to merge my first … --- ## [Introduction and GSoC 2025 Interest, Type Annotations and Multithreading Support](https://aiida.discourse.group/t/introduction-and-gsoc-2025-interest-type-annotations-and-multithreading-support/548)
**Author:** [@arkdong](https://aiida.discourse.group/u/arkdong)\ **Replies:** 1\ **Last updated:** [February 12, 2025, 10:18am UTC](https://aiida.discourse.group/t/introduction-and-gsoc-2025-interest-type-annotations-and-multithreading-support/548 "2025-02-12T10:18:47Z")
Hello everyone! My name is Adam Rukun Dong, and I’m a third-year BSc Computer Science student at the University of Amsterdam in the Netherlands. I came across the AiiDA Type Annotations and Multithreading Support projec… --- ## [Interest in GSoC 2025](https://aiida.discourse.group/t/interest-in-gsoc-2025/546)
**Author:** [@Kaustubh](https://aiida.discourse.group/u/Kaustubh)\ **Replies:** 1\ **Last updated:** [February 12, 2025, 10:11am UTC](https://aiida.discourse.group/t/interest-in-gsoc-2025/546 "2025-02-12T10:11:32Z")
Hi everyone! My name is Kaustubh Desale, and I graduated in 2024 from IIIT Kottayam with a specialization in Computer Science. I have experience in Python and open-source development, contributing to projects like Matplo… --- ## [Google Summer Of Code 2025](https://aiida.discourse.group/t/google-summer-of-code-2025/529)
**Author:** [@Shivadharushni-M](https://aiida.discourse.group/u/Shivadharushni-M)\ **Replies:** 2\ **Last updated:** [February 5, 2025, 11:41am UTC](https://aiida.discourse.group/t/google-summer-of-code-2025/529 "2025-02-05T11:41:02Z")
My name is Shivadharushni M, and I am currently pursuing a B.Tech in Computer Science and Engineering (AI & ML) from Polaris and a BS in Data Science from IIT Madras. I have been following the AIIDA project for some time… --- ## [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… [Previous page](https://aiida.discourse.group/c/general-usage/4.md) [Next page](https://aiida.discourse.group/c/general-usage/4.md?page=2)