ezpzbz aiida-catmat issues

ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project

MIT License

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issues

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Docs

#72 ezpzbz closed 2 years ago
0
Rename classes

#71 ezpzbz closed 2 years ago
0
merge develop to master

#70 ezpzbz closed 2 years ago
0
Correct type for number of electrons

#69 ezpzbz closed 2 years ago
1
[BUG] Unneeded `MAGMOM` tag in case of spin non-polarized calculation

#68 ezpzbz opened 3 years ago
1
[BUG] Symmetry issue is treated as convergence failure

#67 ezpzbz opened 3 years ago
0
SCF convergence handling

#66 ezpzbz opened 3 years ago
0
[Feature] adding possibility of running SOC calculations

#65 ezpzbz opened 3 years ago
0
[BUG] Convergence handling in static hybrid runs

#64 ezpzbz opened 3 years ago
0
[BUG] Handling walltime exeeding error

#63 ezpzbz opened 3 years ago
0
[BUG] change aiida-vasp dependency

#62 ezpzbz closed 3 years ago
1
[BUG] popping non existent dictionary key

#61 ezpzbz closed 3 years ago
0
:chart_with_upwards_trend: improve handling of convergence issues.

#60 ezpzbz closed 3 years ago
0
[Feature] reaarange calcfuntion metadata

#59 ezpzbz closed 2 years ago
0
[Feature] smart action on convergence handling

#58 ezpzbz opened 3 years ago
0
[Feature] Improve handling of convergence failure

#57 ezpzbz closed 3 years ago
3
fix issue in restarting relaxation

#56 ezpzbz closed 3 years ago
0
[BUG] Restart when structure relaxation is not converged

#55 ezpzbz closed 3 years ago
0
[FIX] Restrict AiiDA core version

#54 ezpzbz closed 3 years ago
0
add VaspMultiStageDdecWorkChain

#53 ezpzbz closed 3 years ago
0
[BUG] Not specifying kpoints in input

#52 ezpzbz closed 3 years ago
1
[Feature] Partial deintercallation in VaspCatMatWorkChain

#51 ezpzbz closed 3 years ago
2
fix name of variables

#50 ezpzbz closed 3 years ago
0
fix a minor issue

#49 ezpzbz closed 3 years ago
0
change vasp_ocv to vasp_catmat along with several improvements

#48 ezpzbz closed 3 years ago
0
fix an issue where sorting should happen

#47 ezpzbz closed 4 years ago
0
minor changes in sorting structure

#46 ezpzbz closed 4 years ago
0
fix structure sort issue

#45 ezpzbz closed 4 years ago
0
[BUG] issue in structure sort when spin sign changes during the workchain

#44 ezpzbz closed 4 years ago
0
[Feature] Improve OCV

#43 ezpzbz closed 3 years ago
0
fix structure update and ocv results output issues

#42 ezpzbz closed 4 years ago
0
add VaspOcvWorkChain (needs proper testing)

#41 ezpzbz closed 4 years ago
0
fixes issues in vasp converge output

#40 ezpzbz closed 4 years ago
0
improves handler, adds hts protocol, fixes minor bugs, adds more exam…

#39 ezpzbz closed 4 years ago
0
[Feature] have kspacing in protocol

#38 ezpzbz closed 4 years ago
0
Change of ALGO to Normal in protocols?

#37 ezpzbz closed 3 years ago
1
[Feature] Avoid setting LREAL to Auto/True at first place

#36 ezpzbz closed 4 years ago
3
Update inputs in Base in case of iterations to solve issue of calculation

#35 ezpzbz opened 4 years ago
1
Fix outcar parser

#34 ezpzbz closed 4 years ago
0
Unconverged calculations

#33 ezpzbz closed 4 years ago
0
Heavy parsing of OUTCAR

#32 ezpzbz closed 4 years ago
0
[BUG] change strings in output of VaspConvergeWorkChain

#31 ezpzbz closed 4 years ago
0
Update fix_vrun_parser branch with VaspConvergeWorkChain

#30 ezpzbz closed 4 years ago
0
Fix vrun parser and improve logics

#29 ezpzbz closed 4 years ago
0
[Feature] handling convergence issues.

#28 ezpzbz closed 4 years ago
1
[Feature] ionic steps in output parameters

#27 ezpzbz closed 4 years ago
1
[BUG] handling of RSPHER: internal ERROR

#26 ezpzbz closed 4 years ago
0
Incomplete `vasprun.xml` of a failed calculation

#25 ezpzbz closed 4 years ago
0
[Feature] Adding more workchains

#24 ezpzbz opened 4 years ago
0
Fix two critical issues in LDAU and final INCAR

#23 ezpzbz closed 4 years ago
0