alframework.qm_interfaces.vaspase_interface module

Deprecated legacy VASP ASE interface.

This module is kept for compatibility with older imports. New ALF workflows should use alframework.qm_interfaces.ase_calculator_interface instead, especially VASP_ase_calculator_task for VASP calculations through ASE.

exception SCFConvergenceFailure

Bases: Exception

Raised when a VASP calculation finishes without SCF convergence.

class VASPGenerator(vasp_options, vasp_command=None, scratch='./', output_store=None, rm_scratch=False, vasp_pp_path=None, environment=None, omp_num_threads=None)

Bases: object

Deprecated VASP single-point helper.

Parameters are intentionally site-neutral. Provide the VASP launch command, pseudopotential path, and any module/environment setup from the caller or Parsl worker initialization. This class no longer constructs LANL-specific commands or relies on MPI/GPU globals.

The legacy helper applies ALF-specific defaults before merging user vasp_options: xc='pbe', prec='Accurate', ncore=1, lreal='Auto', nelm=120, and ivdw=0. These are compatibility defaults, not recommended settings for every VASP workflow. In particular, review lreal when migrating old calculations or comparing forces.

get_magmom(atomic_no)

Return configured magnetic moments or a simple atomic-number default.

single_point(molecule, force_calculation=False, output_file=None)

Run one VASP calculation through ASE.

Parameters:

• molecule – ase.Atoms, MoleculesObject, or legacy object with S and X attributes.

• force_calculation – If True, include forces in the returned properties.

• output_file – Kept for legacy call compatibility. It is not used.

Returns:

(atoms, properties) where atoms is the final ase.Atoms object and properties contains ASE-unit results.