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Issues: materialsproject/atomate2

Advertising the atomate2 paper writing

#750 opened Feb 27, 2024 by Zhuoying

Open 81

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Issues list

ElasticMaker flow fails with MAGMOM settings data when using MP API data.

#1049 opened Nov 9, 2024 by hongyi-zhao

Behavior for retrieving average volume when not found in database

#1045 opened Nov 6, 2024 by abhijeetgangan

Documentation Inconsistency in ElasticMaker Input Set Modification Example.

#1043 opened Nov 5, 2024 by hongyi-zhao

Brainstorm: More transparency with regards to default parameters

#1038 opened Nov 2, 2024 by Andrew-S-Rosen

ValueEnum conflict between emmet and jobflow

#1002 opened Sep 30, 2024 by gpetretto

BUG: elastic stress tensor instability

#987 opened Sep 18, 2024 by chtchelkatchev

Custodian handlers switched off by default for certain VASP workflows?

#968 opened Sep 6, 2024 by JaGeo

BUG: Reference to deprecated pymatgen.analysis.defects

#965 opened Aug 27, 2024 by benrich37

Issue with VASP_VDW_KERNEL_DIR Setup Not Locating vdw_kernel.bindat File

#959 opened Aug 20, 2024 by YuanbinLiu

BUG: database not updating after job is finished

#912 opened Jul 3, 2024 by edansi

Issue with maker Attribute Revision in atomate2

#895 opened Jun 23, 2024 by hongyi-zhao

FEATURE: Quasi-harmonic Approximation

#890 opened Jun 18, 2024 by JaGeo

6 tasks

BUG: MAGMOM not preserved in r2SCAN workflow

#862 opened May 29, 2024 by ShawnTxY

ElasticMaker shouldn't use submaker as default factory by design

#845 opened May 12, 2024 by chiang-yuan

BUG:Could not resolve reference

#836 opened May 8, 2024 by lihaojie87

Improve failed perturbations handling in elastic workflow

#817 opened Apr 24, 2024 by gpetretto

Feature: add an additional step to the LOBSTER workflow to reduce run times

#812 opened Apr 22, 2024 by JaGeo

FEATURE: GW workflow with VASP

#800 opened Apr 4, 2024 by yanghan234

Discussion: sigma value in NSCF calculation

#772 opened Mar 11, 2024 by Andrew-S-Rosen

BUG: WAVECAR deletion

#769 opened Mar 9, 2024 by JaGeo

Dealing with large structures in the phonon workflow for forcefields

#754 opened Feb 28, 2024 by JaGeo

Advertising the atomate2 paper writing docs

Improvements or additions to documentation

paper

atomate2 publication

#750 opened Feb 27, 2024 by Zhuoying

Design of a universal base DFT task document

#741 opened Feb 24, 2024 by utf

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