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Generalization of alphas

mikibonaccipushed 1 commit to engine_rework_2 • b3623ca…719f3c4 • 
25 days ago

abstract way of writing pkl files

mikibonaccipushed 1 commit to engine_rework_2 • d5afca5…b3623ca • 
29 days ago

Bugfix

elinscottpushed 1 commit to engine_rework_2 • 05e4cfa…d5afca5 • 
29 days ago

Getting mypy to pass

elinscottpushed 1 commit to engine_rework_2 • cb7f056…05e4cfa • 
29 days ago

Make generate_dos use engine-based read & glob

elinscottpushed 1 commit to engine_rework_2 • 4a1280c…cb7f056 • 
on Dec 5, 2024

Converted MergeProcess to use self.engine.read/write

elinscottpushed 1 commit to engine_rework_2 • 7440cbb…4a1280c • 
on Dec 5, 2024

WIP: abstracting read/write/glob of files

elinscottpushed 1 commit to engine_rework_2 • 14f1af5…7440cbb • 
on Dec 5, 2024

Removing pseudo check and moving engine input in read in main.

mikibonaccipushed 2 commits to engine_rework_2 • 2b57006…14f1af5 • 
on Dec 4, 2024

Reorganise pseudo folder to follow aiida-pseudo; abstract the reading…

elinscottpushed 1 commit to engine_rework_2 • 68aed5e…2b57006 • 
on Dec 4, 2024

Adding AiiDAEngine

mikibonaccipushed 1 commit to engine_rework_2 • febb4ae…68aed5e • 
on Dec 4, 2024

WIP: Continuing to convert different workflows; make sure counters we…

elinscottpushed 1 commit to engine_rework_2 • d088e92…febb4ae • 
on Dec 3, 2024

incremented min upf-tools required

elinscottpushed 2 commits to engine_rework_2 • e673744…d088e92 • 
on Dec 3, 2024

WIP: Refactor engine so that it is injected into Workflow. Workflow n…

elinscottcreated engine_rework_2 • e673744 • 
on Dec 3, 2024

Replace import ase with import ase_koopmans

elinscottpushed 2 commits to engine_rework • 5be6290…520b984 • 
on Dec 2, 2024

Add first test for local engine

elinscottpushed 1 commit to engine_rework • b74c3ba…5be6290 • 
on Dec 2, 2024

Renaming files

elinscottpushed 1 commit to engine_rework • 216e464…b74c3ba • 
on Dec 2, 2024

Bugfixes for ZnO tutorial 3

elinscottpushed 1 commit to engine_rework • b1c95a9…216e464 • 
on Nov 29, 2024

WIP: adding spin symmetrization back

elinscottpushed 1 commit to engine_rework • 0b0030a…b1c95a9 • 
on Nov 29, 2024

WIP: create the Engine class and make workflows yield calculators

elinscottcreated engine_rework • 0b0030a • 
on Nov 29, 2024

Removed erroneously included old output file

elinscottpushed 1 commit to kcw_nspin2 • 73442cf…991832c • 
on Nov 22, 2024

Made sure band structure plotting works for spin polarized systems

elinscottpushed 8 commits to kcw_nspin2 • 195b8ea…73442cf • 
on Nov 22, 2024

Deleted branch

elinscottdeleted bugfix_ui_nspin2 • 
on Oct 15, 2024

Add CrI3 tutorial (spin-polarized kcp calculation) (#224)

Pull request merge
elinscottpushed 1 commit to master • 369ea5b…575b1fa • 
on Oct 15, 2024

pep8

elinscottpushed 1 commit to bugfix_ui_nspin2 • ae87b90…3b3c3a4 • 
on Oct 11, 2024

Patch Atoms class to use np.allclose rather than strict equality

elinscottpushed 1 commit to bugfix_ui_nspin2 • 4aa6e80…ae87b90 • 
on Oct 11, 2024

Added extra messages to UIatoms class for debugging GH action

elinscottpushed 1 commit to bugfix_ui_nspin2 • 6194798…4aa6e80 • 
on Oct 11, 2024

Added extra messages to UIatoms class for debugging GH action

elinscottpushed 1 commit to bugfix_ui_nspin2 • 9553fcf…6194798 • 
on Oct 11, 2024

Added extra messages to UIatoms class for debugging GH action

elinscottpushed 1 commit to bugfix_ui_nspin2 • 56d88c0…9553fcf • 
on Oct 11, 2024

Added patching of MergeEVCProcess; updated tutorial 6 benchmarks; res…

elinscottpushed 1 commit to bugfix_ui_nspin2 • f19daee…56d88c0 • 
on Oct 11, 2024

Rejig pseudo ordered dict

elinscottpushed 1 commit to bugfix_ui_nspin2 • bc4bc44…f19daee • 
on Oct 10, 2024