- Add rho and wfc convergence test workflows in convergence verification at the same time
- Delta factor verification on oxides and compare the results with AE
Fix some issues with running verification on eiger and kindly as the fixes for the production release.
the release are ready to be run by command line interface. Will be the first stable backend of aiidalab-sssp app.
- The legacy convergence workchains are all extended from _base convergence work chain.
- The pseudo_parser library is add for pseudopotential parsing only.
- Add CLI interface for verification workflow and the properties can be chosen.
- Test verification (at
testprotocol) for silicon, fluorine(SiF4 in convergence WF), gold and a lanthenide element Samarium (Sm). Fix some issues.
The release to correctly deploy the documentation and install the package in aiidalab
- replace fortran efermi with pure python efermi #50
- verification workflow based on legacy workflows
- delta factor workflow accept dual as input
The release after Jason start working at EPFL
Add Legacy convergence workflows and simplify the interface of all workflows
- use aiida-pseudo for
UpfData. - add legacy convergence workflows for comparing the old sssp and for benchmarking purpose
- add
BandsDistanceWorkChainfor future bands chessboard plot
The first release
fixbug for the workflows and restructure the repository
- add bandstructure evaluation to verification
- mag_structure generate bugfix for Fe,Co,Ni
The initial (pre) release contain the most workflows
- workflow delta_measure
- the cli tool for delta factor calculation
- the convergence workflow integrate with aiida-optimize
- workflow convergence cohesive energy
- workflow convergence phonon frequencies
- workflow convergence pressue
- workflow convergence bands distance