All notable changes of qeflow releases.
For the development unreleased (and unstable) version see here.
QE-flow v0.1 (2024-05-16)
- Basic setup files (README.md, LICENSE, CHANGELOG.md, pyproject.toml)
- Simple logging features:
- output log.txt
- Input file in yaml format
- workflow flag as a list of tasks
- iterations as a list of keywords
- Automatic parsing and collection of the results in an output database file. Data currently parsed:
- fermi, total, ewald, eband, ehart, etxc, vtxc energies
- Possibility to perform a dry run:
- no calculations are executed
- creation of folder structure, workflows and database skeleton
- Basic input file checks and error handling
- Very simple support for slurm HPC submission systems
- job_name, nodes, task_per_node, cpu_per_task, time, account, partition, qos, module loads, source environments
- Possibility to run the workflow on a local machine as well
- Quantum epresso support for pw.x code. Only the following keys are currently implemented
- CONTROL:
- calculation: scf, nscf, vc-relax.
- SYSTEM
- ibrav = 0
- prefix, pseudo_dir, outdir, verbosity, nat, ntyp, ecutwfc, lspinorb, noncolin, nosym, assume_isolated
- ELECTRONS
- conv_thr, mixing_beta
- ATOMIC_SPECIES
- CELL_PARAMETERS angstrom
- ATOMIC_POSITIONS angstrom
- IONS
- CELL
- cell_dofree: all, 2Dxy
- K_POINTS automatic, crystal
- CONTROL: