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ezpzbz
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aiida-catmat
Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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Order of completed `CalcJob`s in `VaspBaseWorkChain`
#22
ezpzbz
closed
4 years ago
0
Better handling of DFT+U calculations
#21
ezpzbz
closed
4 years ago
0
Improve error handling, fixing bugs in potcar mapping and incar updating
#20
ezpzbz
closed
4 years ago
0
Bug fix on ksapcing, updated examples and protocols
#19
ezpzbz
closed
4 years ago
0
Add more examples
#18
ezpzbz
closed
4 years ago
1
Precommit and GitHub actions
#17
ezpzbz
closed
4 years ago
0
Adding KSPACING, some code refactoring, and parser enrichment
#16
ezpzbz
closed
4 years ago
0
Adding more protocols
#15
ezpzbz
closed
4 years ago
0
[Documentation] Start writing the documentation
#14
ezpzbz
closed
2 years ago
1
[Feature] add `label` and `call_link_label` to `calcfuntion` calls
#13
ezpzbz
closed
4 years ago
1
[Feature] add few more protocols + notebooks
#12
ezpzbz
closed
4 years ago
2
Modular and general purpose version of `VaspMultiStageWorkChain`
#11
ezpzbz
closed
4 years ago
0
Enable precommit and GitHub Actions
#10
ezpzbz
closed
4 years ago
0
NSW for static calculations
#9
ezpzbz
closed
4 years ago
1
[Feature] Enable possibility of using KSPACING
#8
ezpzbz
closed
4 years ago
2
[Feature] Error handling
#7
ezpzbz
closed
4 years ago
1
[Feature] Moving to aiida-core BaseRestartWorkChain
#6
ezpzbz
closed
4 years ago
1
Better handling of ZBRENT: fatal error in bracketing
#5
ezpzbz
opened
4 years ago
7
[Feature] Smart/automatic choosing of resource parameters
#4
ezpzbz
opened
4 years ago
0
Output results of initial static to the output parameters
#3
ezpzbz
closed
4 years ago
1
[Feature] Convergence status in output dict
#2
ezpzbz
closed
4 years ago
1
Error in parsin vasprun.xml
#1
ezpzbz
closed
4 years ago
1
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