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kpoints class - triclinic case #140

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aiida-bot opened this issue Apr 28, 2015 · 2 comments · Fixed by #1015
Closed

kpoints class - triclinic case #140

aiida-bot opened this issue Apr 28, 2015 · 2 comments · Fixed by #1015
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@giovannipizzi
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type/bug type/wontfix apply only to closed issues
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v1.0.0

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Originally reported by: Nicolas Mounet (Bitbucket: mounet, GitHub: nmounet)

The _find_bravais_info method in the array.kpoints class is failing for several triclinic cases, in particular for the 3 following structures extracted from ICSD:

S8Tc4 (ICSD no 81816)
Re4S8 (ICSD no 75459)
CrS2 (ICSD no 75420)

Attached is an export of the three corresponding AiiDA structures.
@giovannipizzi giovannipizzi added this to the Pre-1.0 release milestone Feb 28, 2017
@sphuber sphuber mentioned this issue Dec 18, 2017
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sphuber commented Dec 18, 2017

This issue will be addressed in #1001

@sphuber sphuber mentioned this issue Dec 21, 2017
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@giovannipizzi giovannipizzi added the type/wontfix apply only to closed issues label Dec 21, 2017
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We will deprecate the interface and not fix it for the time being (see #1015).
The "legacy" version will be kept as it is useful in 2D; for 3D, seekpath is preferred.

@sphuber sphuber modified the milestones: pre-1.0 release, v1.0.0 May 9, 2018
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Deprecate buggy legacy implementation of kpoint generation in KpointsData sphuber/aiida-core
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@sphuber @giovannipizzi @szoupanos @aiida-bot