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39 Open 75 Closed
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Issues list

Workflows: Born effective charges and dielectric tensors
#307 opened May 23, 2023 by bastonero
cli lacks way to select metadata.options inputs
#291 opened Oct 10, 2022 by ltalirz
EoS workchain: return results also when calculation at some volumes fail
#281 opened Mar 30, 2022 by bosonie
Entry points should be assigned to "extractors" functions
#268 opened Mar 10, 2022 by bosonie
Get default values for new inputs topic/protocol Issues related to protocols and their overrides
#239 opened Oct 19, 2021 by giovannipizzi
Extended way of providing overrides topic/protocol Issues related to protocols and their overrides
#238 opened Oct 19, 2021 by giovannipizzi
3
Support for libxc
#237 opened Oct 19, 2021 by giovannipizzi
New implementation of the input generator does not have inspection methods
#234 opened Oct 17, 2021 by bosonie
@sphuber
1
Add SmearingType input
#230 opened Oct 4, 2021 by mbercx
6
❓ Separate spin-orbit coupling from SpinType? question Further information is requested topic/magnetism
#229 opened Oct 4, 2021 by mbercx
5
Bands common workflow topic/bands-dos Issues related to band structures or DOS type/new New features
#222 opened Sep 16, 2021 by bosonie
6
Advanced reference workchain needed?
#218 opened Aug 31, 2021 by broeder-j
1
Check that all implementions set same kpoints mesh at least for "precise" protocol.
#214 opened Jul 21, 2021 by bosonie
@bosonie
3
DFT-specific inputs
#213 opened Jul 21, 2021 by bosonie
1
@sphuber
Support on DOS calculations. Common implementations? Which methods? topic/bands-dos Issues related to band structures or DOS type/new New features
#212 opened Jul 21, 2021 by bosonie
1
Agreement on smearing for SCF?
#211 opened Jul 19, 2021 by bosonie
7
❓ QUESTION: Should BandsData also contain the Fermi level? question Further information is requested topic/bands-dos Issues related to band structures or DOS
#210 opened Jul 19, 2021 by mbercx
4
❓ QUESTION: Use ProjectionData for PDOS results? question Further information is requested topic/bands-dos Issues related to band structures or DOS
#209 opened Jul 19, 2021 by mbercx
Don't pick a random code if more than one matching are found
#208 opened Jul 9, 2021 by giovannipizzi
1
CLI: Allow plot commands to plot results for multiple work chains topic/cli type/improve Improve an existing feature
#195 opened Apr 15, 2021 by mbercx
@mbercx
CLI: Only show magnetizations in case they are present for --print-table topic/cli type/improve Improve an existing feature
#191 opened Apr 14, 2021 by mbercx
@mbercx
Problem with parallelization when running CP2K on quantum-mobile:20.11.2a
#180 opened Mar 29, 2021 by sphuber
@chrisjsewell
11
Input generators should perhaps be able to deal with specificities of scheduler
#174 opened Mar 24, 2021 by sphuber
Basic integration test for the common relax workflow
#162 opened Mar 10, 2021 by sphuber
18
Abinit: common relax workflow excepts for simple Silicon structure type/bug Something isn't working
#159 opened Mar 10, 2021 by sphuber
@sponce24 @zooks97
41
ProTip! Updated in the last three days: updated:>2024-10-18.