aiidateam/acwf-verification-scripts issues and pull requests

#46 - Central volumes for `PBE: Z=97-103`, and `LDA and PBEsol: Z=1-103`

Pull Request - State: closed - Opened by t-reents about 2 months ago

#45 - Update scripts to aiida 2.6.2

Pull Request - State: open - Opened by t-reents 4 months ago

#44 - Removing the launch scripts for cp2k and gpaw

Pull Request - State: closed - Opened by bosonie over 1 year ago

#43 - Fix notebook

Pull Request - State: closed - Opened by bosonie over 1 year ago - 6 comments

#42 - Some details required after the end of the verification paper.

Pull Request - State: closed - Opened by bosonie over 1 year ago

#41 - launch_calculations_cp2k minor changes

Pull Request - State: closed - Opened by hmhoseini over 1 year ago - 1 comment

#40 - Update of HIchargeAnalysis notebook

Pull Request - State: closed - Opened by DannyVanpoucke almost 2 years ago - 1 comment

#39 - Hirshfeld charges notebook & data

Pull Request - State: closed - Opened by eimrek almost 2 years ago - 1 comment

#38 - Dependencies: Pin `aiida-submission-controller==0.1.2`

Pull Request - State: closed - Opened by mbercx almost 2 years ago

#37 - Update ptables generation; use a common script for all figures

Pull Request - State: closed - Opened by eimrek almost 2 years ago

#36 - Add PseudoDojo results for QE and CASTEP

Pull Request - State: closed - Opened by mbercx almost 2 years ago - 15 comments

#35 - Supplementary periodic tables colormaps

Issue - State: closed - Opened by eimrek almost 2 years ago - 3 comments

#34 - Consistent colorbar for periodic tables

Pull Request - State: closed - Opened by eimrek almost 2 years ago

#33 - Upload quantum espresso SSSP v1.3 results and rename old one

Pull Request - State: closed - Opened by unkcpz almost 2 years ago

#32 - Supplementary figures comparing codes with same pseudo libraries (dojo, SSSP)

Pull Request - State: closed - Opened by unkcpz almost 2 years ago

#31 - Get rid of the toolbar in periodic table plots

Pull Request - State: closed - Opened by broeder-j almost 2 years ago - 2 comments

#30 - Delete duplicated data files

Pull Request - State: closed - Opened by zhubonan almost 2 years ago

#29 - Double check epsilon implementation and implement constants and weights for epsilon and nu in the import function rather than in each script

Issue - State: open - Opened by giovannipizzi almost 2 years ago - 1 comment

#28 - `labels.json` format

Issue - State: open - Opened by eimrek almost 2 years ago

#27 - update CASTEP results

Pull Request - State: closed - Opened by zhubonan almost 2 years ago

#26 - updated oxides-cp2k-sirius results

Pull Request - State: closed - Opened by hmhoseini almost 2 years ago

#25 - Update GPAW submission scripts

Pull Request - State: closed - Opened by sudarshanv01 almost 2 years ago

#24 - need to rename `mk2-castep` to just `castep`

Issue - State: closed - Opened by zhubonan almost 2 years ago - 2 comments

#23 - Box and violin plot script

Pull Request - State: closed - Opened by azadoks almost 3 years ago - 2 comments

#22 - cif error with ase (replace CIF with XSF also for oxides)

Issue - State: closed - Opened by DannyVanpoucke almost 3 years ago - 2 comments

#21 - Retrive info failed eos

Pull Request - State: closed - Opened by bosonie almost 3 years ago - 1 comment

#20 - Final unaries set (renamed from set2 to the final name)

Pull Request - State: closed - Opened by giovannipizzi almost 3 years ago - 2 comments

#20 - Final unaries set (renamed from set2 to the final name)

Pull Request - State: closed - Opened by giovannipizzi almost 3 years ago - 2 comments

#19 - jupiter notebook must be extended to work with unaries

Issue - State: closed - Opened by bosonie almost 3 years ago - 2 comments

#18 - Renaming oxides set

Pull Request - State: closed - Opened by giovannipizzi almost 3 years ago - 3 comments

#18 - Renaming oxides set

Pull Request - State: closed - Opened by giovannipizzi almost 3 years ago - 3 comments

#17 - Add cp2k submission scripts

Pull Request - State: closed - Opened by yakutovicha about 3 years ago - 1 comment

#16 - Adapt plotting/post-processing scripts for v0.0.3 of the JSON files

Issue - State: closed - Opened by giovannipizzi about 3 years ago - 1 comment

#16 - Adapt plotting/post-processing scripts for v0.0.3 of the JSON files

Issue - State: closed - Opened by giovannipizzi about 3 years ago - 1 comment

#14 - Add unaries reference CIFs

Issue - State: closed - Opened by giovannipizzi about 3 years ago - 1 comment

#14 - Add unaries reference CIFs

Issue - State: closed - Opened by giovannipizzi about 3 years ago - 1 comment

#13 - Refactoring

Pull Request - State: closed - Opened by bosonie about 3 years ago

#13 - Refactoring

Pull Request - State: closed - Opened by bosonie about 3 years ago

#12 - Improve show plots notebook

Pull Request - State: closed - Opened by bosonie about 3 years ago

#12 - Improve show plots notebook

Pull Request - State: closed - Opened by bosonie about 3 years ago

#11 - Update the code for getting the engine types

Pull Request - State: closed - Opened by zhubonan over 3 years ago

#10 - Add first implementation of Nicola's quantity to compare

Pull Request - State: closed - Opened by bosonie over 3 years ago - 2 comments

#10 - Add first implementation of Nicola's quantity to compare

Pull Request - State: closed - Opened by bosonie over 3 years ago - 2 comments

#9 - Adding AiiDA archive with set2 structures

Pull Request - State: closed - Opened by giovannipizzi over 3 years ago

#9 - Adding AiiDA archive with set2 structures

Pull Request - State: closed - Opened by giovannipizzi over 3 years ago

#8 - Move warning because of large fit residuals to JSON

Issue - State: closed - Opened by giovannipizzi over 3 years ago - 1 comment