aiidausers

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Oct 5

Materials Cloud Software Engineer/Web developer (EPFL)

Dear all, An open position for a software engineer/web developer is available at EPFL (Lausanne,

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Materials Cloud Software Engineer/Web developer (EPFL)

Dear all, An open position for a software engineer/web developer is available at EPFL (Lausanne,

Oct 5

Peter Gillespie, Sebastiaan Huber3

Sep 30

AiiDA-QE: XML File Has Unsupported Format

Dear Sebastiaan, Many thanks for clearing that up and pointing me to the solution. All the best -

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AiiDA-QE: XML File Has Unsupported Format

Dear Sebastiaan, Many thanks for clearing that up and pointing me to the solution. All the best -

Sep 30

Keilbart, Nathan Daniel, Sebastiaan Huber3

Sep 22

Example for retrieve_temporary_list

Thank you for the description Sebastiaan. I was able to piece together a workfunction with this

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Example for retrieve_temporary_list

Thank you for the description Sebastiaan. I was able to piece together a workfunction with this

Sep 22

Sylvian Cadars, Sebastiaan Huber3

Sep 22

Query structures that have not yet gone though a certain process

Dear Sebastiaan, Thank you very much for your answer. Best regards. Sylvian. Le mardi 21 septembre

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Query structures that have not yet gone though a certain process

Dear Sebastiaan, Thank you very much for your answer. Best regards. Sylvian. Le mardi 21 septembre

Sep 22

Michael Wolloch, Sebastiaan Huber2

Sep 10

Input check for calcfunctions

Dear Michael, Thanks a lot for the detailed written report and question. You have essentially

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Input check for calcfunctions

Dear Michael, Thanks a lot for the detailed written report and question. You have essentially

Sep 10

Otto Kohulák, Chris Sewell2

Sep 9

queredity issue

Heya, What entry point names have you given these classes? I think you will also need to give P1/P2 “

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queredity issue

Heya, What entry point names have you given these classes? I think you will also need to give P1/P2 “

Sep 9

Jonathan Chico, … Giovanni Pizzi7

Sep 9

What to do if computer goes down while calculations are running

Great! I've also just opened an issue to suggest to check this condition early and stop and

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What to do if computer goes down while calculations are running

Great! I've also just opened an issue to suggest to check this condition early and stop and

Sep 9

treents, Zhu, Bonan2

Sep 9

Hi Timo, You can use bash command line tools, pipelines and expansions to achieve this. For example –

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Hi Timo, You can use bash command line tools, pipelines and expansions to achieve this. For example –

Sep 9

Joseph Weston, … Giovanni Pizzi5

Sep 8

Array Jobs and Aiida

Hi Giovanni We're in the process of brainstorming what level of task farming we can provide in

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Array Jobs and Aiida

Hi Giovanni We're in the process of brainstorming what level of task farming we can provide in

Sep 8

Sam Shepherd, Sebastiaan Huber3

Sep 8

Incompatible Database Schema Version

Hi Sebastian, First, thanks for your quick reply. Unfortunately, I believe you are right and

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Incompatible Database Schema Version

Hi Sebastian, First, thanks for your quick reply. Unfortunately, I believe you are right and

Sep 8

Otto Kohulák, … Bosoni Emanuele6

Sep 2

Pseudopotentials

Dear Emanuele, I agree it is better to move this discussion into the issue, but I will reply to your

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Pseudopotentials

Dear Emanuele, I agree it is better to move this discussion into the issue, but I will reply to your

Sep 2

Peter Gillespie, Sebastiaan Huber3

Sep 2

RecursionError When Submitting Workchain

Hi Sebastiaan, Thanks for the reply. You're right, that line shouldn't be in there. I think I

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RecursionError When Submitting Workchain

Hi Sebastiaan, Thanks for the reply. You're right, that line shouldn't be in there. I think I

Sep 2

Sylvian Cadars, … Sebastiaan Huber3

Sep 2

Calculate cutoff energy automatically from the value recommended in the pseudopotential files

Hi Sylvian, Just to add to Marnik's answer: `aiida-vasp` comes with an advanced system to deal

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Calculate cutoff energy automatically from the value recommended in the pseudopotential files

Hi Sylvian, Just to add to Marnik's answer: `aiida-vasp` comes with an advanced system to deal

Sep 2

Sylvian Cadars, Marnik Bercx5

Sep 2

Query structures based on both with_outgoing and with_incoming

Hi Marnik, Yes it does clarify the logic, thank you very much. All the best. Sylvian. Le jeudi 2

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Query structures based on both with_outgoing and with_incoming

Hi Marnik, Yes it does clarify the logic, thank you very much. All the best. Sylvian. Le jeudi 2

Sep 2

Vasily Tseplyaev, … Tseplyaev, Vasily3

Aug 25

RecursionError: maximum recursion depth exceeded while getting the str of an object

Hi Sebastiaan, thank you for prompt reply. I am sorry for attaching cropped traceback; we will add a

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RecursionError: maximum recursion depth exceeded while getting the str of an object

Hi Sebastiaan, thank you for prompt reply. I am sorry for attaching cropped traceback; we will add a

Aug 25

Tianlun Allan Huang, Giovanni Pizzi3

Aug 12

Error of verdi after moving existing conda environment

Hi Giovanni, Thanks very much for the reply. I have successfully got rid of the error message by

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Error of verdi after moving existing conda environment

Hi Giovanni, Thanks very much for the reply. I have successfully got rid of the error message by

Aug 12

Otto Kohulák, … Sebastiaan Huber5

Aug 9

Subfolder issue

Hi Oto, The example that you sketched is correct. If you want to copy a folder from one `FolderData`

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Subfolder issue

Hi Oto, The example that you sketched is correct. If you want to copy a folder from one `FolderData`

Aug 9

Tianlun Allan Huang, Leopold Talirz3

Aug 2

aiida.common.exceptions.MissingEntryPointError

Hi Leo, Thanks for the reply. The option 3 works for my case! I have installed the `aiida-

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aiida.common.exceptions.MissingEntryPointError

Hi Leo, Thanks for the reply. The option 3 works for my case! I have installed the `aiida-

Aug 2

daniel....@gmail.com, Giovanni Pizzi3

Jul 16

How to configure extra options on submit command

Thanks this worked well for me. I ended up going with creating a new computer and prepending "#

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How to configure extra options on submit command

Thanks this worked well for me. I ended up going with creating a new computer and prepending "#

Jul 16

Sylvian Cadars, … Sebastiaan Huber10

Jul 7

Updating a context variable within a workchain

Dear Sebastiaan, Below is the calcfunction I wrote, trying to folllow your recommendations to only

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Updating a context variable within a workchain

Dear Sebastiaan, Below is the calcfunction I wrote, trying to folllow your recommendations to only

Jul 7

Michael Wolloch, … Michael Wolloch7

Jun 24

paramiko transport problems for remote cluster

Hi all, I figured this thing out! In fact I spend a lot of time debugging an issue that was not even

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paramiko transport problems for remote cluster

Hi all, I figured this thing out! In fact I spend a lot of time debugging an issue that was not even

Jun 24

Jonathan Chico, Sebastiaan Huber5

Jun 24

Configuration problems with Django database

Hi again Sebastiaan Thanks for the help! It indeed solves that problem. The reason why I wanted to

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Configuration problems with Django database

Hi again Sebastiaan Thanks for the help! It indeed solves that problem. The reason why I wanted to

Jun 24

RAHUL SURESH, Sebastiaan Huber2

Jun 24

Error: Invalid value for '-P' / '--input-plugin': entry point 'quantumespresso.pw' is not valid for any of the allowed entry point groups: aiida.calculations

Dear Rahul, This might be a problem where the entry point cache has not been updated. Try running

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Error: Invalid value for '-P' / '--input-plugin': entry point 'quantumespresso.pw' is not valid for any of the allowed entry point groups: aiida.calculations

Dear Rahul, This might be a problem where the entry point cache has not been updated. Try running

Jun 24

Ignacio Martin Alliati, Giovanni Pizzi3

Jun 23

Channel closed in PwBandsWorkChain

Hi Giovanni, Thanks very much for your response. Indeed I was able to complete the workchain

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Channel closed in PwBandsWorkChain

Hi Giovanni, Thanks very much for your response. Indeed I was able to complete the workchain

Jun 23

Oytun CİBAROĞLU, Sebastiaan Huber2

Jun 21

AiiDA Tutorial Section - "Unstored" Issue

Dear Yasal, I am not sure which tutorial you are following exactly, but this section of this tutorial

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AiiDA Tutorial Section - "Unstored" Issue

Dear Yasal, I am not sure which tutorial you are following exactly, but this section of this tutorial

Jun 21

Saptarshi Ghosh Dastider, Pezhman Zarabadi-Poor2

Jun 17

getting started with aiida

Hi, The quickest and shortest answer that I could come up with for your question is referring you to

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getting started with aiida

Hi, The quickest and shortest answer that I could come up with for your question is referring you to

Jun 17

Jun 15

Cannot start daemon after full conda-based install

Hi everyone, I'm trying to follow the instructions at https://aiida.readthedocs.io/projects/aiida

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Cannot start daemon after full conda-based install

Hi everyone, I'm trying to follow the instructions at https://aiida.readthedocs.io/projects/aiida

Jun 15

Jonathan Chico, … Giovanni Pizzi4

Jun 15

Querying Calculations from parent workflows

Hi Jonathan, I think what you are looking for is an equivalent for `with_descendants/with_ancestors`

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Querying Calculations from parent workflows

Hi Jonathan, I think what you are looking for is an equivalent for `with_descendants/with_ancestors`

Jun 15

Zhigang Hu, … Junfeng Qiao12

Jun 4

Automated high-throughput Wannierisation

Hi Junfeng, The substitution of `retrieved_files = w90calc.outputs.wannier90_retrieved` works well.

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Automated high-throughput Wannierisation

Hi Junfeng, The substitution of `retrieved_files = w90calc.outputs.wannier90_retrieved` works well.

Jun 4

Alexandra Dávila, Marnik Bercx4

Jun 4

verdi list - unreachable process

Thanks Marnik!!!! Marnik Bercx <mbercx@gmail.com> schrieb am Do., 3. Juni 2021, 18:16: Whoops,

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verdi list - unreachable process

Thanks Marnik!!!! Marnik Bercx <mbercx@gmail.com> schrieb am Do., 3. Juni 2021, 18:16: Whoops,

Jun 4

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