Very first release of QE-flow, sort of stable, improvements are on the making.
This release contains some basic functionalities for the automation of quantum espresso workflows.
These are:
- automation of workflows consisting of multiple tasks: vc-relax, scf, and nscf;
- automation of iterating workflows for convergence purposes;
- automatic parsing of the xml schemas produced by QE;
- basic support for HPC with slurm batch system.
For more details see README.md and CHANGELOG.md.