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Support the aiida-quantumespresso PdosWorkChain #62

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mbercx opened this issue Jun 7, 2021 · 0 comments · Fixed by #159
Closed

Support the aiida-quantumespresso PdosWorkChain #62

mbercx opened this issue Jun 7, 2021 · 0 comments · Fixed by #159
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@unkcpz @mbercx
Labels
dependencies/aiida-quantumespresso new priority/important topic/workchain
Projects
2021-07
Milestone
2022.03.0

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@mbercx
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mbercx commented Jun 7, 2021

Currently the PdosWorkChain is not supported by the QEapp, limiting the properties to geometry and band structure. Since the work chain is there and very useful, we should add support for it ASAP.

There are still some issues on aiida-quantumespresso that need to be fixed, though, see for example:

aiidateam/aiida-quantumespresso#685
@mbercx mbercx self-assigned this Jun 7, 2021
@mbercx mbercx added this to To do in 2021-07 via automation Jun 7, 2021
@mbercx mbercx moved this from To do to In progress in 2021-07 Jun 12, 2021
@mbercx mbercx mentioned this issue Aug 10, 2021
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@yakutovicha yakutovicha mentioned this issue Oct 4, 2021
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@csadorf csadorf added this to the Public Release milestone Oct 4, 2021
@csadorf csadorf changed the title ✨ NEW: Add support for PdosWorkChain Support the PdosWorkChain Oct 4, 2021
@csadorf csadorf changed the title Support the PdosWorkChain Support the aiida-quantumespresso PdosWorkChain Oct 4, 2021
@csadorf csadorf modified the milestones: Public Release, 2021-11 Oct 4, 2021
@unkcpz unkcpz self-assigned this Nov 8, 2021
@mbercx mbercx mentioned this issue Nov 26, 2021
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9 tasks
@csadorf csadorf modified the milestones: 2021-11, 2021-12 Nov 29, 2021
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@unkcpz unkcpz

@mbercx mbercx

Labels
dependencies/aiida-quantumespresso new priority/important topic/workchain
Projects
No open projects
2021-07
In progress
Milestone
2022.03.0
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Running PDOS workchain and plot bands + pdos unkcpz/aiidalab-qe
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@csadorf @unkcpz @mbercx