Activity
Generalization of alphas
Generalization of alphas
abstract way of writing pkl files
abstract way of writing pkl files
Bugfix
Bugfix
Getting mypy to pass
Getting mypy to pass
Make generate_dos use engine-based read & glob
Make generate_dos use engine-based read & glob
Converted MergeProcess to use self.engine.read/write
Converted MergeProcess to use self.engine.read/write
WIP: abstracting read/write/glob of files
WIP: abstracting read/write/glob of files
Removing pseudo check and moving engine input in read in main.
Removing pseudo check and moving engine input in read in main.
Reorganise pseudo folder to follow aiida-pseudo; abstract the reading…
Reorganise pseudo folder to follow aiida-pseudo; abstract the reading…
Adding AiiDAEngine
Adding AiiDAEngine
WIP: Continuing to convert different workflows; make sure counters we…
WIP: Continuing to convert different workflows; make sure counters we…
incremented min upf-tools required
incremented min upf-tools required
WIP: Refactor engine so that it is injected into Workflow. Workflow n…
WIP: Refactor engine so that it is injected into Workflow. Workflow n…
Replace import ase with import ase_koopmans
Replace import ase with import ase_koopmans
Add first test for local engine
Add first test for local engine
Renaming files
Renaming files
Bugfixes for ZnO tutorial 3
Bugfixes for ZnO tutorial 3
WIP: adding spin symmetrization back
WIP: adding spin symmetrization back
WIP: create the Engine class and make workflows yield calculators
WIP: create the Engine class and make workflows yield calculators
Removed erroneously included old output file
Removed erroneously included old output file
Made sure band structure plotting works for spin polarized systems
Made sure band structure plotting works for spin polarized systems
Deleted branch
pep8
pep8
Patch Atoms class to use np.allclose rather than strict equality
Patch Atoms class to use np.allclose rather than strict equality
Added extra messages to UIatoms class for debugging GH action
Added extra messages to UIatoms class for debugging GH action
Added extra messages to UIatoms class for debugging GH action
Added extra messages to UIatoms class for debugging GH action
Added extra messages to UIatoms class for debugging GH action
Added extra messages to UIatoms class for debugging GH action
Added patching of MergeEVCProcess; updated tutorial 6 benchmarks; res…
Added patching of MergeEVCProcess; updated tutorial 6 benchmarks; res…
Rejig pseudo ordered dict
Rejig pseudo ordered dict