Added
- Added the ability to write a KPOINTS file by specifying write\_kpoints: true in calc\_config.json
Changed
- Major updates to vasp error handling
- Changed default symprec in calc\_config.json
- When a job fails, double the walltime instead of doubling the number of nodes. This is typically more efficient in terms of total computational cost
- Made variable names in util functions more explicit
Fixed
- Fixed error in increasing the walltime upon job failure
- Made the mpitasks variable uniform in the vasp.q yml files, and fix the improper reference to mpi\_tasks
- Fixed POTCAR path in computing\_config.json
- Fixed error in ElasticManager when the number of displacements >= 100
- Fixed Quest computing configuration after Quest8 nodes were retired
- Fixed automatic NBANDS for ElasticManager when the number of available compute cores is greater than 3/4 the number of electrons
- Fixed BulkmodManager symlink creation when the symlink already exists