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Fabiana Machado
,
Sebastiaan Huber
3
Aug 10
Recover aiida profile
Hi Sebastiaan, I realized I was missing one "/" here: repository_uri: file:///home . All
unread,
Recover aiida profile
Hi Sebastiaan, I realized I was missing one "/" here: repository_uri: file:///home . All
Aug 10
Witty Yonng
,
Sebastiaan Huber
2
Aug 5
What is the conversion relationship between Ry and eV in aiida_quantumespresso?
Hi Witty, The conversion factor is taken from the `qe-tools` package: https://github.com/aiidateam/qe
unread,
What is the conversion relationship between Ry and eV in aiida_quantumespresso?
Hi Witty, The conversion factor is taken from the `qe-tools` package: https://github.com/aiidateam/qe
Aug 5
knai...@gmail.com
, …
Aliaksandr Yakutovich
3
Aug 3
Rabbitmq incompatibility issues with Mac OS
Hi Naiwrit, I am going to comment on the docker issue you've reported. It looks to me that you
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Rabbitmq incompatibility issues with Mac OS
Hi Naiwrit, I am going to comment on the docker issue you've reported. It looks to me that you
Aug 3
Witty Yonng
,
Sebastiaan Huber
2
Jul 29
'quantumespresso.dynmat' doesn't exist
Hi, It indeed does not yet exist. There are two options: * Implement it yourself, following the
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'quantumespresso.dynmat' doesn't exist
Hi, It indeed does not yet exist. There are two options: * Implement it yourself, following the
Jul 29
Witty Yonng
, …
Sebastiaan Huber
3
Jul 29
I want to delete the data in the remote computer, is there a data copy in local computer?
Hi Witty, I will add to Jonathan's excellent answer. AiiDA does not explicitly track or maintain
unread,
I want to delete the data in the remote computer, is there a data copy in local computer?
Hi Witty, I will add to Jonathan's excellent answer. AiiDA does not explicitly track or maintain
Jul 29
Jonathan Chico
, …
Carl Simon Adorf
5
Jul 25
Setting up AiiDA for multiple users in cloud services
Hi Carl Simon! Thanks for the recommendation! I have indeed tried to deploy the ansible server in
unread,
Setting up AiiDA for multiple users in cloud services
Hi Carl Simon! Thanks for the recommendation! I have indeed tried to deploy the ansible server in
Jul 25
Hossein Mirhosseini
,
Espen Flage-Larsen
2
Jul 23
No POTCAR family available
Hi there, Please open an issue at https://github.com/aiida-vasp/aiida-vasp. Best regards, Espen On
unread,
No POTCAR family available
Hi there, Please open an issue at https://github.com/aiida-vasp/aiida-vasp. Best regards, Espen On
Jul 23
Witty Yonng
,
Marnik Bercx
10
Jul 22
aiida_quantumespress + AttributeError: 'Code' object has no attribute 'new_calc'
Hi Marnik, It works. Thank you so much! Best, Witty 杨珺婷 yangjunting@westlake.edu.cn 签名由 网易邮箱大师 定制 On
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aiida_quantumespress + AttributeError: 'Code' object has no attribute 'new_calc'
Hi Marnik, It works. Thank you so much! Best, Witty 杨珺婷 yangjunting@westlake.edu.cn 签名由 网易邮箱大师 定制 On
Jul 22
Witty Yonng
2
Jul 22
how to get atomic position and bands quickly?
I have found the quick search for the bands and structure, which are put in node.outputs. So
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how to get atomic position and bands quickly?
I have found the quick search for the bands and structure, which are put in node.outputs. So
Jul 22
Conrard Giresse TETSASSI FEUGMO
,
Giovanni Pizzi
2
Jul 14
specify the number of GPU
Dear Conrard, you need to use the `custom_scheduler_commands` option of the CalcJob, see here: https:
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specify the number of GPU
Dear Conrard, you need to use the `custom_scheduler_commands` option of the CalcJob, see here: https:
Jul 14
Sylvian Cadars
,
Zhu, Bonan
3
Jul 13
Good practices to run molecular dynamics with aiida-vasp
Dear Bonan Zhu, Thank you for your answer and clarifications therein. All the best. Sylvian. Le lundi
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Good practices to run molecular dynamics with aiida-vasp
Dear Bonan Zhu, Thank you for your answer and clarifications therein. All the best. Sylvian. Le lundi
Jul 13
Conrard Giresse TETSASSI FEUGMO
Jul 12
No POTCAR family available.
Since I moved to AiidA 2.0 I have had some errors when I trying to run vasp calculation verdi data
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No POTCAR family available.
Since I moved to AiidA 2.0 I have had some errors when I trying to run vasp calculation verdi data
Jul 12
Pradip Si
,
Huber Sebastiaan Philippe
2
Jul 11
How to create pseudo_potential_family
Dear Pradip, It seems you have `aiida-pseudo` installed and installed two families, but they seem to
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How to create pseudo_potential_family
Dear Pradip, It seems you have `aiida-pseudo` installed and installed two families, but they seem to
Jul 11
Otto Kohulák
,
Sebastiaan Huber
4
Jun 30
Serialization in AiiDA
Dear Otto, What you are referring to, a serializer for any `Node` type to JSON, doesn't exist (
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Serialization in AiiDA
Dear Otto, What you are referring to, a serializer for any `Node` type to JSON, doesn't exist (
Jun 30
Otto Kohulák
, …
Giovanni Pizzi
5
Jun 21
CalcJobfunction
Dear Giovanni, thank you for your suggestion, aiida-dynamic-workflows looks interesting. However, if
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CalcJobfunction
Dear Giovanni, thank you for your suggestion, aiida-dynamic-workflows looks interesting. However, if
Jun 21
Philipp Diercks
,
Sebastiaan Huber
3
Jun 17
NFDI4Ing Scientific Workflow Requirements
Dear Sebastiaan, thank you for your comments and the PR. It would also be very interesting to see the
unread,
NFDI4Ing Scientific Workflow Requirements
Dear Sebastiaan, thank you for your comments and the PR. It would also be very interesting to see the
Jun 17
Nuritman
Jun 17
Installing GIPAW on Quantum Mobile
Hello, I am trying to install GIPAW, an auxiliary code which Qunatum Espresso requires in order to
unread,
Installing GIPAW on Quantum Mobile
Hello, I am trying to install GIPAW, an auxiliary code which Qunatum Espresso requires in order to
Jun 17
Sylvian Cadars
, …
Sebastiaan Huber
4
Jun 13
Remote computer does not accept mem specification
Dear Giovanni and Sebastiaan, Thank you very much for your answers. This is probably unrelated but
unread,
Remote computer does not accept mem specification
Dear Giovanni and Sebastiaan, Thank you very much for your answers. This is probably unrelated but
Jun 13
蔡宜靜
,
Sebastiaan Huber
3
Jun 1
Incompatible while installing aiida-quantumespresso
Dear Sebastiaan, Thank you so much! It works :)! Best, Yi-Ching, Tsai sebastia...@epfl.ch 在 2022年6月1日
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Incompatible while installing aiida-quantumespresso
Dear Sebastiaan, Thank you so much! It works :)! Best, Yi-Ching, Tsai sebastia...@epfl.ch 在 2022年6月1日
Jun 1
Peter Gillespie
, …
Giovanni Pizzi
4
May 31
Paramiko Connection Problem
Hi Giovanni and Bonan, Many thanks for your helpful suggestions. I went back and configured the SSH
unread,
Paramiko Connection Problem
Hi Giovanni and Bonan, Many thanks for your helpful suggestions. I went back and configured the SSH
May 31
蔡宜靜
,
Zhu, Bonan
4
May 31
UnreachableStorage & Incompatible RabbitMQ version detected!
Dear all, I've fixed all the problems above. The error message of "storage" said that
unread,
UnreachableStorage & Incompatible RabbitMQ version detected!
Dear all, I've fixed all the problems above. The error message of "storage" said that
May 31
Sylvian Cadars
,
Sebastiaan Huber
4
May 30
Jupyter notebook: 500 : Internal Server Error
Dear Sylvian, We try our best to keep dependencies and requirements up to date, but unfortunately
unread,
Jupyter notebook: 500 : Internal Server Error
Dear Sylvian, We try our best to keep dependencies and requirements up to date, but unfortunately
May 30
Atsushi Togo
,
Sebastiaan Huber
4
May 20
SingleFileData after migration to v2.0.1
Dear Togo, Glad that works, and indeed, the mode should include the reading bit (I hadn't tested
unread,
SingleFileData after migration to v2.0.1
Dear Togo, Glad that works, and indeed, the mode should include the reading bit (I hadn't tested
May 20
Jun Inagaki
,
Marnik Bercx
2
May 17
verdi quicksetup intereactive invalid and it was required as arguments
Dear Jun, Sorry to hear the command failed! Could you tell me what version of AiiDA-core you have
unread,
verdi quicksetup intereactive invalid and it was required as arguments
Dear Jun, Sorry to hear the command failed! Could you tell me what version of AiiDA-core you have
May 17
蔡宜靜
, …
Sebastiaan Huber
5
May 6
Error while using REST API & export the band structure data
Dear Yi-Ching Tsai, It would be good to check whether RabbitMQ is actually running. I am not sure on
unread,
Error while using REST API & export the band structure data
Dear Yi-Ching Tsai, It would be good to check whether RabbitMQ is actually running. I am not sure on
May 6
Chris Sewell
2
May 5
AiiDA 2.0 Webinar/Hackathon - Wednesday May 11 2-5pm CST
On Thursday, 5 May 2022 at 14:52:54 UTC+2 Chris Sewell wrote: Hey all, Further to https://doodle.com/
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AiiDA 2.0 Webinar/Hackathon - Wednesday May 11 2-5pm CST
On Thursday, 5 May 2022 at 14:52:54 UTC+2 Chris Sewell wrote: Hey all, Further to https://doodle.com/
May 5
Chris Sewell
May 3
Availability for AiiDA 2.0 Webinar/Hackathon
Dear All, As you have hopefully seen, we have now released AiiDA 2.0 🎉 [1] In the coming weeks, we
unread,
Availability for AiiDA 2.0 Webinar/Hackathon
Dear All, As you have hopefully seen, we have now released AiiDA 2.0 🎉 [1] In the coming weeks, we
May 3
Dominic Varghese
,
Sebastiaan Huber
2
May 1
Problem while checking verdi status.
Hi Dominic, This means that the version of AiiDA that you ran the current profile with is newer
unread,
Problem while checking verdi status.
Hi Dominic, This means that the version of AiiDA that you ran the current profile with is newer
May 1
Ramirez Francisco Fernando
Apr 27
AiiDA v2.0 released!
Dear AiiDA users, We are very happy to announce that today we released the final version of AiiDA v2.
unread,
AiiDA v2.0 released!
Dear AiiDA users, We are very happy to announce that today we released the final version of AiiDA v2.
Apr 27
蔡宜靜
,
Marnik Bercx
3
Apr 22
How can I specify 'queue name' in PwBandsWorkfChain?
Dear Marnik: Thank you so much!! This method solved my problem!! Sincerely, Yi-Ching Tsai mbe...@
unread,
How can I specify 'queue name' in PwBandsWorkfChain?
Dear Marnik: Thank you so much!! This method solved my problem!! Sincerely, Yi-Ching Tsai mbe...@
Apr 22