pzarabadip/aiida-catmat issues and pull requests

#72 - Docs

Pull Request - State: closed - Opened by pzarabadip over 2 years ago

#71 - Rename classes

Pull Request - State: closed - Opened by pzarabadip over 2 years ago

#70 - merge develop to master

Pull Request - State: closed - Opened by pzarabadip over 2 years ago

#69 - Correct type for number of electrons

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

#68 - [BUG] Unneeded `MAGMOM` tag in case of spin non-polarized calculation

Issue - State: open - Opened by pzarabadip about 3 years ago - 1 comment
Labels: bug

#67 - [BUG] Symmetry issue is treated as convergence failure

Issue - State: open - Opened by pzarabadip over 3 years ago

#66 - SCF convergence handling

Issue - State: open - Opened by pzarabadip over 3 years ago

#65 - [Feature] adding possibility of running SOC calculations

Issue - State: open - Opened by pzarabadip over 3 years ago
Labels: enhancement

#64 - [BUG] Convergence handling in static hybrid runs

Issue - State: open - Opened by pzarabadip over 3 years ago

#63 - [BUG] Handling walltime exeeding error

Issue - State: open - Opened by pzarabadip almost 4 years ago
Labels: bug

#62 - [BUG] change aiida-vasp dependency

Issue - State: closed - Opened by pzarabadip about 4 years ago - 1 comment
Labels: bug, critical

#61 - [BUG] popping non existent dictionary key

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: bug, critical

#60 - :chart_with_upwards_trend: improve handling of convergence issues.

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#59 - [Feature] reaarange calcfuntion metadata

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: enhancement

#58 - [Feature] smart action on convergence handling

Issue - State: open - Opened by pzarabadip about 4 years ago
Labels: enhancement, critical

#57 - [Feature] Improve handling of convergence failure

Issue - State: closed - Opened by pzarabadip about 4 years ago - 3 comments
Labels: enhancement, critical

#56 - fix issue in restarting relaxation

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#55 - [BUG] Restart when structure relaxation is not converged

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: bug, critical

#54 - [FIX] Restrict AiiDA core version

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: bug, enhancement, critical

#53 - add VaspMultiStageDdecWorkChain

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#52 - [BUG] Not specifying kpoints in input

Issue - State: closed - Opened by pzarabadip about 4 years ago - 1 comment
Labels: bug

#51 - [Feature] Partial deintercallation in VaspCatMatWorkChain

Issue - State: closed - Opened by pzarabadip about 4 years ago - 2 comments
Labels: enhancement, critical

#50 - fix name of variables

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#49 - fix a minor issue

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#48 - change vasp_ocv to vasp_catmat along with several improvements

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#47 - fix an issue where sorting should happen

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#46 - minor changes in sorting structure

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#45 - fix structure sort issue

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#44 - [BUG] issue in structure sort when spin sign changes during the workchain

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: bug, critical

#43 - [Feature] Improve OCV

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: enhancement

#42 - fix structure update and ocv results output issues

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#41 - add VaspOcvWorkChain (needs proper testing)

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#40 - fixes issues in vasp converge output

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#39 - improves handler, adds hts protocol, fixes minor bugs, adds more exam…

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#38 - [Feature] have kspacing in protocol

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: enhancement

#37 - Change of ALGO to Normal in protocols?

Issue - State: closed - Opened by pzarabadip about 4 years ago - 1 comment
Labels: enhancement

#36 - [Feature] Avoid setting LREAL to Auto/True at first place

Issue - State: closed - Opened by pzarabadip about 4 years ago - 3 comments
Labels: enhancement

#35 - Update inputs in Base in case of iterations to solve issue of calculation

Issue - State: open - Opened by pzarabadip about 4 years ago - 1 comment
Labels: bug, enhancement

#34 - Fix outcar parser

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#33 - Unconverged calculations

Issue - State: closed - Opened by pzarabadip about 4 years ago

#32 - Heavy parsing of OUTCAR

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: bug, enhancement, critical

#31 - [BUG] change strings in output of VaspConvergeWorkChain

Issue - State: closed - Opened by pzarabadip about 4 years ago
Labels: bug

#30 - Update fix_vrun_parser branch with VaspConvergeWorkChain

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#29 - Fix vrun parser and improve logics

Pull Request - State: closed - Opened by pzarabadip about 4 years ago

#28 - [Feature] handling convergence issues.

Issue - State: closed - Opened by pzarabadip about 4 years ago - 1 comment
Labels: enhancement

#27 - [Feature] ionic steps in output parameters

Issue - State: closed - Opened by pzarabadip about 4 years ago - 1 comment
Labels: enhancement

#26 - [BUG] handling of RSPHER: internal ERROR

Issue - State: closed - Opened by pzarabadip over 4 years ago
Labels: bug

#25 - Incomplete `vasprun.xml` of a failed calculation

Issue - State: closed - Opened by pzarabadip over 4 years ago
Labels: bug, critical

#24 - [Feature] Adding more workchains

Issue - State: open - Opened by pzarabadip over 4 years ago
Labels: enhancement

#23 - Fix two critical issues in LDAU and final INCAR

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#22 - Order of completed `CalcJob`s in `VaspBaseWorkChain`

Issue - State: closed - Opened by pzarabadip over 4 years ago
Labels: bug, critical

#21 - Better handling of DFT+U calculations

Issue - State: closed - Opened by pzarabadip over 4 years ago
Labels: bug, critical

#20 - Improve error handling, fixing bugs in potcar mapping and incar updating

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#19 - Bug fix on ksapcing, updated examples and protocols

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#18 - Add more examples

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: enhancement

#17 - Precommit and GitHub actions

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#16 - Adding KSPACING, some code refactoring, and parser enrichment

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#15 - Adding more protocols

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#14 - [Documentation] Start writing the documentation

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: documentation

#13 - [Feature] add `label` and `call_link_label` to `calcfuntion` calls

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: enhancement

#12 - [Feature] add few more protocols + notebooks

Issue - State: closed - Opened by pzarabadip over 4 years ago - 2 comments
Labels: enhancement

#11 - Modular and general purpose version of `VaspMultiStageWorkChain`

Pull Request - State: closed - Opened by pzarabadip over 4 years ago

#10 - Enable precommit and GitHub Actions

Issue - State: closed - Opened by pzarabadip over 4 years ago
Labels: enhancement

#9 - NSW for static calculations

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: bug, critical

#8 - [Feature] Enable possibility of using KSPACING

Issue - State: closed - Opened by pzarabadip over 4 years ago - 2 comments
Labels: bug, enhancement

#7 - [Feature] Error handling

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: enhancement

#6 - [Feature] Moving to aiida-core BaseRestartWorkChain

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: enhancement

#5 - Better handling of ZBRENT: fatal error in bracketing

Issue - State: open - Opened by pzarabadip over 4 years ago - 7 comments
Labels: bug, enhancement

#4 - [Feature] Smart/automatic choosing of resource parameters

Issue - State: open - Opened by pzarabadip over 4 years ago
Labels: enhancement, help wanted

#3 - Output results of initial static to the output parameters

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: bug, enhancement

#2 - [Feature] Convergence status in output dict

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: enhancement

#1 - Error in parsin vasprun.xml

Issue - State: closed - Opened by pzarabadip over 4 years ago - 1 comment
Labels: bug, good first issue

GitHub / pzarabadip/aiida-catmat issues and pull requests