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Atomate support has moved to Discourse:
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matsci.org/c/a
tomate
. All future questions should be posted on the Discourse forum.
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Siddharth Deshpande
10/25/19
Running high through put structure optimization jobs using fireworks and atomate
Hello, Thank you for creating atomate and fireworks, they are really useful tools. We have recently
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Running high through put structure optimization jobs using fireworks and atomate
Hello, Thank you for creating atomate and fireworks, they are really useful tools. We have recently
10/25/19
Alex Ganose
10/8/19
Moving atomate support to Discourse
Hello all atomate users, Atomate support is moving from Google Groups to our new Discourse forum,
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Moving atomate support to Discourse
Hello all atomate users, Atomate support is moving from Google Groups to our new Discourse forum,
10/8/19
LF Zhang
,
Anubhav Jain
2
10/7/19
how to maintain several different configs in atomate
Hi LF, You can definitely have multiple groups of settings - either different settings on different
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how to maintain several different configs in atomate
Hi LF, You can definitely have multiple groups of settings - either different settings on different
10/7/19
Sandeep
,
Anubhav Jain
9
9/23/19
custodian.custodian.ValidationError during launching calculations
Hi, Thanks for reply. Please find attached the output directory. Thanks and waiting for your response
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custodian.custodian.ValidationError during launching calculations
Hi, Thanks for reply. Please find attached the output directory. Thanks and waiting for your response
9/23/19
Steven Hartman
,
Anubhav Jain
3
9/18/19
Installing commit that isn't released yet
Hi, Generally, you can always have the bleeding version of atomate installed by following the Github
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Installing commit that isn't released yet
Hi, Generally, you can always have the bleeding version of atomate installed by following the Github
9/18/19
Dan Davies
, …
Anubhav Jain
4
9/2/19
MagneticOrderingsWF get_wf() method leading to kwarg error
Thanks both, it's all working fine now! On Friday, August 30, 2019 at 5:43:03 PM UTC+1, Anubhav
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MagneticOrderingsWF get_wf() method leading to kwarg error
Thanks both, it's all working fine now! On Friday, August 30, 2019 at 5:43:03 PM UTC+1, Anubhav
9/2/19
Steven Hartman
,
Anubhav Jain
2
8/22/19
vasp_cmd array for NEB calculations?
I haven't used the NEB workflow, and technically it shouldn't be using a different format for
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vasp_cmd array for NEB calculations?
I haven't used the NEB workflow, and technically it shouldn't be using a different format for
8/22/19
Kapil Gupta
, …
Anubhav Jain
8
8/22/19
Firs time installation: Errors while running "lpad reset"
Ok If you want to try without URI mode, I would also try setting: ssl: True authsource: admin in your
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Firs time installation: Errors while running "lpad reset"
Ok If you want to try without URI mode, I would also try setting: ssl: True authsource: admin in your
8/22/19
Zezhong Zhang
, …
Anubhav Jain
15
8/6/19
Authentication failed for calculation on clusters
Thanks! I just merged your changes and will push out in the next release. Sorry for the delay in
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Authentication failed for calculation on clusters
Thanks! I just merged your changes and will push out in the next release. Sorry for the delay in
8/6/19
shreyas...@gmail.com
,
Anubhav Jain
2
8/6/19
Error running VASP in offline mode
Hi Shreyas We don't really use or actively support atomate in offline mode. That said, can you
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Error running VASP in offline mode
Hi Shreyas We don't really use or actively support atomate in offline mode. That said, can you
8/6/19
Steven Hartman
2
7/4/19
Polarization task in database doesn't play well with pymatgen's get_total_ionic_dipole
The problem was traced to a rare bug in Pymatgen's OUTCAR parser - other people's results are
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Polarization task in database doesn't play well with pymatgen's get_total_ionic_dipole
The problem was traced to a rare bug in Pymatgen's OUTCAR parser - other people's results are
7/4/19
zz...@g.harvard.edu
,
Joseph Montoya
3
7/2/19
Elastic workflow output
Hi Dr. Montoya, Thanks for your response. But does this unit make sense for 2D materials? GPa can be
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Elastic workflow output
Hi Dr. Montoya, Thanks for your response. But does this unit make sense for 2D materials? GPa can be
7/2/19
Takeshi Miyake
,
Anubhav Jain
2
7/2/19
submit workflow for a list of directories with generated inputs
Hi Takeshi, Atomate is mostly designed to start with structures and run automatic workflows on that.
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submit workflow for a list of directories with generated inputs
Hi Takeshi, Atomate is mostly designed to start with structures and run automatic workflows on that.
7/2/19
Steven Torrisi
,
Anubhav Jain
3
6/24/19
CalcDB class, when loading from file, does not load SSL configuration (Identified fix)
(this issue should be resolved, see discussion on the PR that Steven posted) On Tuesday, June 18,
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CalcDB class, when loading from file, does not load SSL configuration (Identified fix)
(this issue should be resolved, see discussion on the PR that Steven posted) On Tuesday, June 18,
6/24/19
kamata...@gmail.com
,
Brandon B
10
6/10/19
custodian.custodian.ValidationError in Installing atomate
Is vasp_std on your path? What's the output of "which vasp_std"? How have you installed
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custodian.custodian.ValidationError in Installing atomate
Is vasp_std on your path? What's the output of "which vasp_std"? How have you installed
6/10/19
Steven Hartman
, …
Anubhav Jain
4
6/4/19
Can't authenticate to MongoDB with Atomate 0.8.9
Hi all Sorry for the delay in addressing this. Martin - thanks for the fix! This is indeed the
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Can't authenticate to MongoDB with Atomate 0.8.9
Hi all Sorry for the delay in addressing this. Martin - thanks for the fix! This is indeed the
6/4/19
Zezhong Zhang
, …
Zezhong Zhang
3
5/10/19
Data query in MgO band structure tutorial
Dear Anubhav, You are right! The credentials was indeed directed to the “workflow” collection instead
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Data query in MgO band structure tutorial
Dear Anubhav, You are right! The credentials was indeed directed to the “workflow” collection instead
5/10/19
martin...@berkeley.edu
, …
Anubhav Jain
3
5/10/19
Extract Fireworks Workflow from Atomate to VASP files without actually adding it to the launchpad.
Hi Martin You are correct that the VaspInputSet can be used to check what inputs will be written out.
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Extract Fireworks Workflow from Atomate to VASP files without actually adding it to the launchpad.
Hi Martin You are correct that the VaspInputSet can be used to check what inputs will be written out.
5/10/19
bisha...@gmail.com
, …
tsm...@lbl.gov
4
4/24/19
Ferroelectric workflow job gets fizzled after static calculation
Hi Tess, Your suggestion worked. I am not getting that error anymore. Thanks Bishal On Wednesday,
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Ferroelectric workflow job gets fizzled after static calculation
Hi Tess, Your suggestion worked. I am not getting that error anymore. Thanks Bishal On Wednesday,
4/24/19
zzy9...@gmail.com
,
Anubhav Jain
4
4/10/19
workflow added but no vasp calculation is performed
Hi Zoe, It looks like VASP ran OK, but at the end of the run you had a positive energy. This usually
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workflow added but no vasp calculation is performed
Hi Zoe, It looks like VASP ran OK, but at the end of the run you had a positive energy. This usually
4/10/19
Steven Hartman
,
Anubhav Jain
7
3/25/19
ValueError in all_stored_data.update
Updating to v0.8.7 fixed the problem, and the wf_bandstructure_no_opt now works correctly. Thanks! On
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ValueError in all_stored_data.update
Updating to v0.8.7 fixed the problem, and the wf_bandstructure_no_opt now works correctly. Thanks! On
3/25/19
Bishal
,
Steven Hartman
2
3/5/19
Error while running Bandstructure Workflow
Hi Bishal, Most likely, this issue is that the default value of vasp_cmd is not compatible with the
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Error while running Bandstructure Workflow
Hi Bishal, Most likely, this issue is that the default value of vasp_cmd is not compatible with the
3/5/19
winner....@gmail.com
,
Anubhav Jain
2
3/3/19
Walltime Error Before Walltime reached?
Hi Nick, It's hard to tell what's going on since you haven't provided any details of
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Walltime Error Before Walltime reached?
Hi Nick, It's hard to tell what's going on since you haven't provided any details of
3/3/19
Hang Xiao
,
Anubhav Jain
4
2/8/19
Error in running atomate in offline Mode?
Yes, you just need to make sure that your computing center is able to connect to the database (eg
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Error in running atomate in offline Mode?
Yes, you just need to make sure that your computing center is able to connect to the database (eg
2/8/19
ard...@lbl.gov
,
Anubhav Jain
5
12/14/18
atomate 0.7.8+ throws json error with structure optimization
Hi Alex I guess this is an upstream problem with monty. You could try asking monty to support Py3.4
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atomate 0.7.8+ throws json error with structure optimization
Hi Alex I guess this is an upstream problem with monty. You could try asking monty to support Py3.4
12/14/18
ben....@gatech.edu
,
Anubhav Jain
3
12/14/18
Changing Default VASP Settings in Adsorption Workflows
Thanks for the info, this was really helpful. On Friday, December 7, 2018 at 12:36:02 PM UTC-5,
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Changing Default VASP Settings in Adsorption Workflows
Thanks for the info, this was really helpful. On Friday, December 7, 2018 at 12:36:02 PM UTC-5,
12/14/18
Yaze Wu
,
Anubhav Jain
2
12/7/18
Parsing more information from "calcs_reversed" to output in task
Hi Yaze, If you make your own custom classes and put them somewhere outside your installed Python
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Parsing more information from "calcs_reversed" to output in task
Hi Yaze, If you make your own custom classes and put them somewhere outside your installed Python
12/7/18
Yaze Wu
, …
Anubhav Jain
4
11/29/18
Improving Double Relaxation Run?
Hi Yaze Unfortunately that thread mixes multiple conversations and also never came to a clear
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Improving Double Relaxation Run?
Hi Yaze Unfortunately that thread mixes multiple conversations and also never came to a clear
11/29/18
yuuu...@gmail.com
,
Anubhav Jain
5
11/21/18
timing to reset the lpad
Dear Anubhav, Thank you very much for your kindness. I keep trying fireworks/atomate. It's really
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timing to reset the lpad
Dear Anubhav, Thank you very much for your kindness. I keep trying fireworks/atomate. It's really
11/21/18
yaz...@gmail.com
,
Joseph Montoya
7
11/20/18
Error running wf_piezoelectric_constant due to changes in Pymatgen
That's great. Thanks a lot Joey! From: Joseph Montoya Sent: Wednesday, 21 November 2018 12:34 PM
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Error running wf_piezoelectric_constant due to changes in Pymatgen
That's great. Thanks a lot Joey! From: Joseph Montoya Sent: Wednesday, 21 November 2018 12:34 PM
11/20/18